3-(1-acetylcyclohex-3-en-1-yl)propanenitrile

C11H15NO — CID 11275348

IUPAC3-(1-acetylcyclohex-3-en-1-yl)propanenitrile
SMILESCC(=O)C1(CCC#N)CC=CCC1
InChIInChI=1S/C11H15NO/c1-10(13)11(8-5-9-12)6-3-2-4-7-11/h2-3H,4-8H2,1H3
InChIKeyVFAPPGYFHOSEMR-UHFFFAOYSA-N
MW177.25 g/mol
LogP2.61
Rot. Bonds3

About 3-(1-acetylcyclohex-3-en-1-yl)propanenitrile

3-(1-acetylcyclohex-3-en-1-yl)propanenitrile (PubChem CID 11275348) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 3-(1-acetylcyclohex-3-en-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(1-acetylcyclohex-3-en-1-yl)propanenitrile
PubChem CID11275348
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name3-(1-acetylcyclohex-3-en-1-yl)propanenitrile
SMILESCC(=O)C1(CCC#N)CC=CCC1
InChIInChI=1S/C11H15NO/c1-10(13)11(8-5-9-12)6-3-2-4-7-11/h2-3H,4-8H2,1H3
InChIKeyVFAPPGYFHOSEMR-UHFFFAOYSA-N
XLogP2.61
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-acetylcyclohex-3-en-1-yl)propanenitrile?
The IUPAC name of 3-(1-acetylcyclohex-3-en-1-yl)propanenitrile (CID 11275348) is 3-(1-acetylcyclohex-3-en-1-yl)propanenitrile.
What is the SMILES notation for 3-(1-acetylcyclohex-3-en-1-yl)propanenitrile?
The canonical SMILES for 3-(1-acetylcyclohex-3-en-1-yl)propanenitrile is CC(=O)C1(CCC#N)CC=CCC1.
What is the InChIKey of 3-(1-acetylcyclohex-3-en-1-yl)propanenitrile?
The InChIKey is VFAPPGYFHOSEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO/c1-10(13)11(8-5-9-12)6-3-2-4-7-11/h2-3H,4-8H2,1H3.
What are the key properties of 3-(1-acetylcyclohex-3-en-1-yl)propanenitrile?
3-(1-acetylcyclohex-3-en-1-yl)propanenitrile has a molecular weight of 177.25 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-acetylcyclohex-3-en-1-yl)propanenitrile is sourced from PubChem (CID 11275348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).