3-oxocyclohexene-1-carbonitrile

C7H7NO — CID 11491929

IUPAC3-oxocyclohexene-1-carbonitrile
SMILESN#CC1=CC(=O)CCC1
InChIInChI=1S/C7H7NO/c8-5-6-2-1-3-7(9)4-6/h4H,1-3H2
InChIKeyHFBNSECTGDGKLE-UHFFFAOYSA-N
MW121.14 g/mol
LogP1.19
Rot. Bonds

About 3-oxocyclohexene-1-carbonitrile

3-oxocyclohexene-1-carbonitrile (PubChem CID 11491929) has the molecular formula C7H7NO and a molecular weight of 121.14 g/mol. Its IUPAC name is 3-oxocyclohexene-1-carbonitrile.

Molecular Properties

Compound Name3-oxocyclohexene-1-carbonitrile
PubChem CID11491929
Molecular FormulaC7H7NO
Molecular Weight121.14 g/mol
Exact Mass121.05
IUPAC Name3-oxocyclohexene-1-carbonitrile
SMILESN#CC1=CC(=O)CCC1
InChIInChI=1S/C7H7NO/c8-5-6-2-1-3-7(9)4-6/h4H,1-3H2
InChIKeyHFBNSECTGDGKLE-UHFFFAOYSA-N
XLogP1.19
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 ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_E(1)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxocyclohexene-1-carbonitrile?
The IUPAC name of 3-oxocyclohexene-1-carbonitrile (CID 11491929) is 3-oxocyclohexene-1-carbonitrile.
What is the SMILES notation for 3-oxocyclohexene-1-carbonitrile?
The canonical SMILES for 3-oxocyclohexene-1-carbonitrile is N#CC1=CC(=O)CCC1.
What is the InChIKey of 3-oxocyclohexene-1-carbonitrile?
The InChIKey is HFBNSECTGDGKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO/c8-5-6-2-1-3-7(9)4-6/h4H,1-3H2.
What are the key properties of 3-oxocyclohexene-1-carbonitrile?
3-oxocyclohexene-1-carbonitrile has a molecular weight of 121.14 g/mol, XLogP of 1.19, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxocyclohexene-1-carbonitrile is sourced from PubChem (CID 11491929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).