(E)-5-(6-oxocyclohexen-1-yl)pent-2-enenitrile

C11H13NO — CID 131239494

IUPAC(E)-5-(6-oxocyclohexen-1-yl)pent-2-enenitrile
SMILESN#C/C=C/CCC1=CCCCC1=O
InChIInChI=1S/C11H13NO/c12-9-5-1-2-6-10-7-3-4-8-11(10)13/h1,5,7H,2-4,6,8H2/b5-1+
InChIKeyJVXCMTWLICNUGT-ORCRQEGFSA-N
MW175.23 g/mol
LogP2.53
Rot. Bonds3

About (E)-5-(6-oxocyclohexen-1-yl)pent-2-enenitrile

(E)-5-(6-oxocyclohexen-1-yl)pent-2-enenitrile (PubChem CID 131239494) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is (E)-5-(6-oxocyclohexen-1-yl)pent-2-enenitrile.

Molecular Properties

Compound Name(E)-5-(6-oxocyclohexen-1-yl)pent-2-enenitrile
PubChem CID131239494
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name(E)-5-(6-oxocyclohexen-1-yl)pent-2-enenitrile
SMILESN#C/C=C/CCC1=CCCCC1=O
InChIInChI=1S/C11H13NO/c12-9-5-1-2-6-10-7-3-4-8-11(10)13/h1,5,7H,2-4,6,8H2/b5-1+
InChIKeyJVXCMTWLICNUGT-ORCRQEGFSA-N
XLogP2.53
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-5-(6-oxocyclohexen-1-yl)pent-2-enenitrile?
The IUPAC name of (E)-5-(6-oxocyclohexen-1-yl)pent-2-enenitrile (CID 131239494) is (E)-5-(6-oxocyclohexen-1-yl)pent-2-enenitrile.
What is the SMILES notation for (E)-5-(6-oxocyclohexen-1-yl)pent-2-enenitrile?
The canonical SMILES for (E)-5-(6-oxocyclohexen-1-yl)pent-2-enenitrile is N#C/C=C/CCC1=CCCCC1=O.
What is the InChIKey of (E)-5-(6-oxocyclohexen-1-yl)pent-2-enenitrile?
The InChIKey is JVXCMTWLICNUGT-ORCRQEGFSA-N. The full InChI is InChI=1S/C11H13NO/c12-9-5-1-2-6-10-7-3-4-8-11(10)13/h1,5,7H,2-4,6,8H2/b5-1+.
What are the key properties of (E)-5-(6-oxocyclohexen-1-yl)pent-2-enenitrile?
(E)-5-(6-oxocyclohexen-1-yl)pent-2-enenitrile has a molecular weight of 175.23 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(6-oxocyclohexen-1-yl)pent-2-enenitrile is sourced from PubChem (CID 131239494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).