(1S)-4-oxocyclohex-2-ene-1-carbonitrile

C7H7NO — CID 134863568

IUPAC(1S)-4-oxocyclohex-2-ene-1-carbonitrile
SMILESN#C[C@@H]1C=CC(=O)CC1
InChIInChI=1S/C7H7NO/c8-5-6-1-3-7(9)4-2-6/h1,3,6H,2,4H2/t6-/m1/s1
InChIKeyUUSVTNLTNQIQGN-ZCFIWIBFSA-N
MW121.14 g/mol
LogP1.05
Rot. Bonds

About (1S)-4-oxocyclohex-2-ene-1-carbonitrile

(1S)-4-oxocyclohex-2-ene-1-carbonitrile (PubChem CID 134863568) has the molecular formula C7H7NO and a molecular weight of 121.14 g/mol. Its IUPAC name is (1S)-4-oxocyclohex-2-ene-1-carbonitrile.

Molecular Properties

Compound Name(1S)-4-oxocyclohex-2-ene-1-carbonitrile
PubChem CID134863568
Molecular FormulaC7H7NO
Molecular Weight121.14 g/mol
Exact Mass121.05
IUPAC Name(1S)-4-oxocyclohex-2-ene-1-carbonitrile
SMILESN#C[C@@H]1C=CC(=O)CC1
InChIInChI=1S/C7H7NO/c8-5-6-1-3-7(9)4-2-6/h1,3,6H,2,4H2/t6-/m1/s1
InChIKeyUUSVTNLTNQIQGN-ZCFIWIBFSA-N
XLogP1.05
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.14
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-Cyclohexenylcarbonylacetonitrile
CID 13537566
4-Oxocyclohex-2-ene-1-carbonitrile
CID 18973700
2-(6-Fluoro-5-oxocyclohexa-1,3-dien-1-yl)propanenitrile
CID 177735690
(E)-4-oxo-2-prop-2-enyldodec-5-enenitrile
CID 15046992
2-(5-Oxocyclohex-3-en-1-yl)acetonitrile
CID 71519105
(1R)-1-methyl-4-oxocyclohex-2-ene-1-carbonitrile
CID 124577270
Dicyanomethylquinone
CID 129814774
1-Methyl-4-oxocyclohex-2-ene-1-carbonitrile
CID 11400797
5,5-Dimethyl-2-oxocyclohex-3-ene-1-carbonitrile
CID 12239825
3,6-Dioxocyclohex-4-ene-1,2-dicarbonitrile
CID 18466400
6-Oxocyclohexa-2,4-diene-1-carbonitrile
CID 20130760
2-(5-Oxocyclohexa-1,3-dien-1-yl)propanenitrile
CID 22393764

Frequently Asked Questions

What is the IUPAC name of (1S)-4-oxocyclohex-2-ene-1-carbonitrile?
The IUPAC name of (1S)-4-oxocyclohex-2-ene-1-carbonitrile (CID 134863568) is (1S)-4-oxocyclohex-2-ene-1-carbonitrile.
What is the SMILES notation for (1S)-4-oxocyclohex-2-ene-1-carbonitrile?
The canonical SMILES for (1S)-4-oxocyclohex-2-ene-1-carbonitrile is N#C[C@@H]1C=CC(=O)CC1.
What is the InChIKey of (1S)-4-oxocyclohex-2-ene-1-carbonitrile?
The InChIKey is UUSVTNLTNQIQGN-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H7NO/c8-5-6-1-3-7(9)4-2-6/h1,3,6H,2,4H2/t6-/m1/s1.
What are the key properties of (1S)-4-oxocyclohex-2-ene-1-carbonitrile?
(1S)-4-oxocyclohex-2-ene-1-carbonitrile has a molecular weight of 121.14 g/mol, XLogP of 1.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-oxocyclohex-2-ene-1-carbonitrile is sourced from PubChem (CID 134863568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).