5-(2,6-Dimethylmorpholin-4-yl)-2-nitrobenzoic acid

Formula:C13H16N2O5 CAS:1000018-44-9

PropertyValue
Casrn1000018-44-9
MolName5-(2,6-Dimethylmorpholin-4-yl)-2-nitrobenzoic acid
MolecularFormulaC13H16N2O5
SmilesCC(C1)OC(C)CN1c(cc1)cc(C(O)=O)c1[N+]([O-])=O
InChIInChI=1S/C13H16N2O5/c1-8-6-14(7-9(2)20-8)10-3-4-12(15(18)19)11(5-10)13(16)17/h3-5,8-9H,6-7H2,1-2H3,(H,16,17)
InChIKVWTUGTCIUKZKLA-UHFFFAOYSA-N
CanonicalSyTyLFy7eb866c73c0bca2a
TotalMolweight280.279
Molweight280.279
MonoisotopicMass280.105923
CLogP0.5415
CLogS-2.948
H Acceptors7
H Donors1
TotalSurfaceArea204.87
Relative PSA0.34222
PolarSurfaceArea95.59
Druglikeness-2.3885
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsaromatic nitro
Shape Index0.5
Molecula Flexibility0.51803
Molecular Complexity0.7569
Fragments1
Non HAtoms20
NonCHAtoms7
Electronegative Atoms7
StereoCenters2
Rotatable Bond3
Rings Closures2
Small Rings2
Aromatic Rings1
Aromatic Atoms6
Sp3Atoms9
Symmetricatoms3
Amines1
Aromatic Amines1
AcidicOxygens2
StereoConunknown chirality
CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
10001-13-5nonenonehighC12H22N2O210.323.9217
100-65-2highnonenoneC6H7NO109.128-1.548
100-97-0highhighhighC6H12N4140.1891.5849
1000018-39-2highhighlowC13H20N2O2S268.381.9315
100-29-8nonenonenoneC8H9NO3167.163-8.928
100-74-3highnonehighC6H13NO115.1753.7593
1000017-97-9nonenonenoneC10H11N3O2205.216-1.3937
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988
10001-51-1nonenonenoneC9H18N2O170.2555.9677
1000339-32-1nonenonenoneC11H14NF179.2370.6275
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575
1000025-59-1nonenonenoneC14H11O3Cl262.691-1.449
100-00-5nonenonenoneC6H4NO2Cl157.556-7.4592
1000-83-5lowhighhighC2H6N2OS106.149-2.264
100-38-9nonenonehighC6H15NS133.2580.17671
1000018-56-3nonenonenoneC7H4N3O2Br242.032-0.39052
1000-58-4highhighhighC4H8Cl4Si226.006-54.611
100-81-2nonenonenoneC8H11N121.182-2.1005
1000-67-5nonenonehighC4H9O4S.Na153.177-10.412
1000-41-5nonenonelowC10H18O154.252-9.05
1000335-27-2nonenonenoneC10H15N4OCl242.7090.81574
100019-64-5nonenonenoneC9H10N2O7FP308.157-34.083
100031-98-9nonenonehighC12H29O4F3Si4406.696-100.78
100-04-9nonehighnoneCl.C8H10N3148.188-2.0275
10-31-2001nonenonenoneC21H28NO6P421.428-10.542
1000018-26-7nonenonenoneC16H23NO3277.363-15.052
100007-57-6nonenonenoneC72H113N19O24S61821.19-13.821
100-62-9lownonenoneC7H7N105.14-1.1924
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
100007-55-4nonenonenoneC35H39O19763.676-1.2907
10000-42-7highhighlowC20H18N4O3362.388-5.7793
100-12-9nonenonenoneC8H9NO2151.164-7.7443
100004-92-0nonenonenoneC16H11NO2249.268-1.5746
100007-62-3nonenonehighC8H13NO139.197-8.1398
100-10-7nonehighhighC9H11NO149.192-1.8715
100-20-9highnonelowC8H4O2Cl2203.024-10.706
1000018-07-4nonenonenoneC14H13N3O239.2771.9531
100-07-2highhighlowC8H7O2Cl170.595-10.49
100-26-5nonenonenoneC7H5NO4167.12-1.5746
1000-44-8highhighlowC7H7Cl126.586-8.5908
100-51-6highhighhighC7H8O108.14-2.2456
100031-92-3nonenonehighC10H30OSi4278.691-53.619
1000018-51-8nonenonenoneC10H10N2O2S2254.3331.3137
1000068-65-4nonenonenoneC13H15NO4BF279.074-46.077
1000018-25-6nonenonenoneC13H24N2O6S336.408-32.405
1000-87-9nonenonenoneC7H1296.1723-2.6557
100-66-3highnonehighC7H8O108.14-2.0846
100-34-5nonenonenoneCl.C6H5N2105.12-4.365
10000-51-8nonenonenoneC14H15NO3245.2770.10503
100-53-8nonehighhighC7H8S124.207-6.3177
100-46-9nonenonenoneC7H9N107.155-2.0712
1000166-63-1nonehighnoneC20H23N8O2Br487.361-0.90793
100-21-0highnonehighC8H6O4166.132-1.8442
1000339-33-2nonenonenoneC10H11NClF199.6550.76
1000289-40-6nonenonenoneC7H4N2Br2S307.997-2.2608
100-14-1highhighlowC7H6NO2Cl171.583-7.5061
100-94-7nonenonenoneCl.C16H20N226.342-1.9788
100021-05-4nonenonenoneC21H28O2312.4510.95307
100-01-6nonenonenoneC6H6N2O2138.126-7.2389
100021-85-0nonehighhighH3O4P.C16H32O2.C2H8N2256.428-25.216