3-oxocyclohexane-1-carbonitrile

C7H9NO — CID 12841216

IUPAC3-oxocyclohexane-1-carbonitrile
SMILESN#CC1CCCC(=O)C1
InChIInChI=1S/C7H9NO/c8-5-6-2-1-3-7(9)4-6/h6H,1-4H2
InChIKeyPVUOBVLYQILCTE-UHFFFAOYSA-N
MW123.16 g/mol
LogP1.27
Rot. Bonds

About 3-oxocyclohexane-1-carbonitrile

3-oxocyclohexane-1-carbonitrile (PubChem CID 12841216) has the molecular formula C7H9NO and a molecular weight of 123.16 g/mol. Its IUPAC name is 3-oxocyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-oxocyclohexane-1-carbonitrile
PubChem CID12841216
Molecular FormulaC7H9NO
Molecular Weight123.16 g/mol
Exact Mass123.07
IUPAC Name3-oxocyclohexane-1-carbonitrile
SMILESN#CC1CCCC(=O)C1
InChIInChI=1S/C7H9NO/c8-5-6-2-1-3-7(9)4-6/h6H,1-4H2
InChIKeyPVUOBVLYQILCTE-UHFFFAOYSA-N
XLogP1.27
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.16
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-oxocyclohexane-1-carbonitrile?
The IUPAC name of 3-oxocyclohexane-1-carbonitrile (CID 12841216) is 3-oxocyclohexane-1-carbonitrile.
What is the SMILES notation for 3-oxocyclohexane-1-carbonitrile?
The canonical SMILES for 3-oxocyclohexane-1-carbonitrile is N#CC1CCCC(=O)C1.
What is the InChIKey of 3-oxocyclohexane-1-carbonitrile?
The InChIKey is PVUOBVLYQILCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO/c8-5-6-2-1-3-7(9)4-6/h6H,1-4H2.
What are the key properties of 3-oxocyclohexane-1-carbonitrile?
3-oxocyclohexane-1-carbonitrile has a molecular weight of 123.16 g/mol, XLogP of 1.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxocyclohexane-1-carbonitrile is sourced from PubChem (CID 12841216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).