2-(6-oxo-4-prop-1-en-2-ylcyclohexen-1-yl)acetonitrile

C11H13NO — CID 123595800

IUPAC2-(6-oxo-4-prop-1-en-2-ylcyclohexen-1-yl)acetonitrile
SMILESC=C(C)C1CC=C(CC#N)C(=O)C1
InChIInChI=1S/C11H13NO/c1-8(2)10-4-3-9(5-6-12)11(13)7-10/h3,10H,1,4-5,7H2,2H3
InChIKeyIKWPOTCPNLWFMA-UHFFFAOYSA-N
MW175.23 g/mol
LogP2.38
Rot. Bonds2

About 2-(6-oxo-4-prop-1-en-2-ylcyclohexen-1-yl)acetonitrile

2-(6-oxo-4-prop-1-en-2-ylcyclohexen-1-yl)acetonitrile (PubChem CID 123595800) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 2-(6-oxo-4-prop-1-en-2-ylcyclohexen-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-oxo-4-prop-1-en-2-ylcyclohexen-1-yl)acetonitrile
PubChem CID123595800
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name2-(6-oxo-4-prop-1-en-2-ylcyclohexen-1-yl)acetonitrile
SMILESC=C(C)C1CC=C(CC#N)C(=O)C1
InChIInChI=1S/C11H13NO/c1-8(2)10-4-3-9(5-6-12)11(13)7-10/h3,10H,1,4-5,7H2,2H3
InChIKeyIKWPOTCPNLWFMA-UHFFFAOYSA-N
XLogP2.38
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.38
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 2-(6-oxo-4-prop-1-en-2-ylcyclohexen-1-yl)acetonitrile?
The IUPAC name of 2-(6-oxo-4-prop-1-en-2-ylcyclohexen-1-yl)acetonitrile (CID 123595800) is 2-(6-oxo-4-prop-1-en-2-ylcyclohexen-1-yl)acetonitrile.
What is the SMILES notation for 2-(6-oxo-4-prop-1-en-2-ylcyclohexen-1-yl)acetonitrile?
The canonical SMILES for 2-(6-oxo-4-prop-1-en-2-ylcyclohexen-1-yl)acetonitrile is C=C(C)C1CC=C(CC#N)C(=O)C1.
What is the InChIKey of 2-(6-oxo-4-prop-1-en-2-ylcyclohexen-1-yl)acetonitrile?
The InChIKey is IKWPOTCPNLWFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-8(2)10-4-3-9(5-6-12)11(13)7-10/h3,10H,1,4-5,7H2,2H3.
What are the key properties of 2-(6-oxo-4-prop-1-en-2-ylcyclohexen-1-yl)acetonitrile?
2-(6-oxo-4-prop-1-en-2-ylcyclohexen-1-yl)acetonitrile has a molecular weight of 175.23 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-oxo-4-prop-1-en-2-ylcyclohexen-1-yl)acetonitrile is sourced from PubChem (CID 123595800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).