3-Hydroxy-1-(pyridin-3-yl)butan-1-one

Formula:C9H11NO2 CAS:100021-46-3 ChemrytIQ

PropertyValue
Casrn100021-46-3
MolName3-Hydroxy-1-(pyridin-3-yl)butan-1-one
MolecularFormulaC9H11NO2
SmilesCC(CC(c1cnccc1)=O)O
InChIInChI=1S/C9H11NO2/c1-7(11)5-9(12)8-3-2-4-10-6-8/h2-4,6-7,11H,5H2,1H3/t7-/m0/s1
InChIKCDRFMXKQBOUMKP-ZETCQYMHSA-N
CanonicalSyTyLFyd34b2e2eca430fa4
TotalMolweight165.191
Molweight165.191
MonoisotopicMass165.078979
CLogP0.4169
CLogS-1.646
H Acceptors3
H Donors1
TotalSurfaceArea134.64
Relative PSA0.27562
PolarSurfaceArea50.19
Druglikeness-3.1955
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functions
Shape Index0.66667
Molecula Flexibility0.51412
Molecular Complexity0.60626
Fragments1
Non HAtoms12
NonCHAtoms3
Electronegative Atoms3
StereoCenters1
Rotatable Bond3
Rings Closures1
Small Rings1
Aromatic Rings1
Aromatic Atoms6
Sp3Atoms4
Aromatic Nitrogens1
StereoConracemate
CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness ChemrytIQ
1000-56-2nonenonenoneC3H7O4S.Na139.151-6.9141 ChemrytIQ
100005-68-3nonenonenoneC13H12O4232.234-4.9451 ChemrytIQ
100-48-1nonenonenoneC6H4N2104.112-6.0498 ChemrytIQ
100-99-2nonenonelowC12H27Al198.328-22.009 ChemrytIQ
100-17-4nonenonenoneC7H7NO3153.137-7.2945 ChemrytIQ
100-06-1nonenonenoneC9H10O2150.176-1.6836 ChemrytIQ
100-87-8nonenonenoneC7H8O3S172.204-10.732 ChemrytIQ
1000018-49-4nonenonenoneC14H19NO5S313.3732.5797 ChemrytIQ
1000-84-6nonenonehighC4H9NO87.1215-6.3779 ChemrytIQ
100011-00-5nonenonenoneC15H24O2236.354-18.044 ChemrytIQ
100-90-3nonenonenoneC14H16N4O3S320.3724.7301 ChemrytIQ
100-10-7nonehighhighC9H11NO149.192-1.8715 ChemrytIQ
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322 ChemrytIQ
10-31-2001nonenonenoneC21H28NO6P421.428-10.542 ChemrytIQ
1000269-67-9nonenonenoneC13H22N4234.3460.99367 ChemrytIQ
10002-37-6nonenonenoneC9H16N2O168.239-3.8085 ChemrytIQ
1000269-65-7nonenonenoneC12H19N3205.3040.25629 ChemrytIQ
1000-28-8nonenonenoneC6H3OF11300.067-44.343 ChemrytIQ
100007-67-8highnonelowC5H7OClF2156.559-12.702 ChemrytIQ
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575 ChemrytIQ
100-83-4highnonelowC7H6O2122.123-4.1407 ChemrytIQ
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653 ChemrytIQ
100-13-0nonenonelowC8H7NO2149.149-10.212 ChemrytIQ
100008-90-0nonenonenoneC12H11N3O3245.237-1.9187 ChemrytIQ
100-55-0nonenonenoneC6H7NO109.128-1.9045 ChemrytIQ
1000339-29-6nonenonenoneC14H15N2OBr307.19-5.8756 ChemrytIQ
1000018-24-5nonenonenoneC12H18N4O3266.3-0.33651 ChemrytIQ
1000160-96-2nonenonenoneC24H28N2O3.C2H4O2392.4971.9926 ChemrytIQ
10001-13-5nonenonehighC12H22N2O210.323.9217 ChemrytIQ
1000339-31-0nonenonehighC12H16NCl209.7190.65299 ChemrytIQ
100019-40-7nonenonenoneC14H15NO3245.277-1.947 ChemrytIQ
100004-93-1nonehighnoneC16H11NO2249.268-1.5746 ChemrytIQ
100-61-8highnonenoneC7H9N107.155-0.23765 ChemrytIQ
1000-44-8highhighlowC7H7Cl126.586-8.5908 ChemrytIQ
1000-69-7highnonelowC7H18SSn252.996-9.6969 ChemrytIQ
100023-32-3highhighnoneCH3O4S.C20H19N2O303.3840.7545 ChemrytIQ
100-81-2nonenonenoneC8H11N121.182-2.1005 ChemrytIQ
1000198-80-0nonenonenoneC11H14NF179.237-0.04876 ChemrytIQ
100005-12-7nonenonelowC11H10NCl191.662.2675 ChemrytIQ
100-34-5nonenonenoneCl.C6H5N2105.12-4.365 ChemrytIQ
100-00-5nonenonenoneC6H4NO2Cl157.556-7.4592 ChemrytIQ
1000289-40-6nonenonenoneC7H4N2Br2S307.997-2.2608 ChemrytIQ
10002-30-9nonenonenoneC12H9NOS215.2750.083087 ChemrytIQ
100-33-4nonenonenoneC19H24N4O2340.426-7.2784 ChemrytIQ
10001-51-1nonenonenoneC9H18N2O170.2555.9677 ChemrytIQ
100-05-0nonenonenoneCl.C6H4N3O2150.117-9.1371 ChemrytIQ
100003-81-4highhighnoneC8H7N2OClS214.6761.4208 ChemrytIQ
100007-57-6nonenonenoneC72H113N19O24S61821.19-13.821 ChemrytIQ
100-77-6nonenonenoneC6H4N2Cl.Cl139.565-4.1248 ChemrytIQ
1000010-11-6nonenonenoneC28H44N2O2440.669-21.689 ChemrytIQ
1000018-06-3nonenonenoneC8H8N3Br226.0770.34749 ChemrytIQ
1000339-55-8nonenonenoneC9H7O2F3204.147-12.197 ChemrytIQ
1000018-48-3nonenonenoneC12H15NO4S269.321.5148 ChemrytIQ
10003-67-5nonenonenoneC33H62O6554.849-22.973 ChemrytIQ
100007-55-4nonenonenoneC35H39O19763.676-1.2907 ChemrytIQ
1000339-54-7nonenonenoneC9H7O2F3204.147-11.176 ChemrytIQ
100-86-7nonenonenoneC10H14O150.22-2.4187 ChemrytIQ
100-12-9nonenonenoneC8H9NO2151.164-7.7443 ChemrytIQ
1000068-26-7nonenonenoneC13H15NO4BF279.074-46.077 ChemrytIQ
100004-79-3nonenonenoneC13H11NO2213.235-1.5864 ChemrytIQ