3-clohexene-1-carbonitrile

CAS Number: 100-45-8
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N#CC1CC=CCC1
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: high
Formula
C7H9N
Molecular Weight
107.155
Drug-likeness
-10.018
CAS
100-45-8
InChI key
GYBNBQFUPDFFQX-SSDOTTSWSA-N
SMILES
N#CC1CC=CCC1
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: high | Reproductive effective: none
PropertyValue
CAS Number 100-45-8
Molecule Name 3-clohexene-1-carbonitrile
Molecular Formula C7H9N
SMILES N#CC1CC=CCC1
InChI InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-2,7H,3-5H2/t7-/m1/s1
InChI Key GYBNBQFUPDFFQX-SSDOTTSWSA-N
CanonicalSyTyLFy c4b2f78edd8e631a
TotalMolweight 107.155
Molecular Weight 107.155
MonoisotopicMass 107.073499
CLogP 1.2915
CLogS -2.23
H Acceptors 1
TotalSurfaceArea 101.99
Relative PSA 0.13295
PolarSurfaceArea 23.79
Drug-likeness -10.018
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant high
Shape Index 0.75
Molecula Flexibility 0.14957
Molecular Complexity 0.59947
Fragments 1
Non HAtoms 8
NonCHAtoms 1
Electronegative Atoms 1
StereoCenters 1
Rings Closures 1
Small Rings 1
Sp3Atoms 4
StereoCon racemate

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