1-[(E)-2-oxopent-3-enyl]cyclohexane-1-carbonitrile

C12H17NO — CID 13440740

IUPAC1-[(E)-2-oxopent-3-enyl]cyclohexane-1-carbonitrile
SMILESC/C=C/C(=O)CC1(C#N)CCCCC1
InChIInChI=1S/C12H17NO/c1-2-6-11(14)9-12(10-13)7-4-3-5-8-12/h2,6H,3-5,7-9H2,1H3/b6-2+
InChIKeyWJTMHSCQAGZSSQ-QHHAFSJGSA-N
MW191.27 g/mol
LogP3.00
Rot. Bonds3

About 1-[(E)-2-oxopent-3-enyl]cyclohexane-1-carbonitrile

1-[(E)-2-oxopent-3-enyl]cyclohexane-1-carbonitrile (PubChem CID 13440740) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 1-[(E)-2-oxopent-3-enyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(E)-2-oxopent-3-enyl]cyclohexane-1-carbonitrile
PubChem CID13440740
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name1-[(E)-2-oxopent-3-enyl]cyclohexane-1-carbonitrile
SMILESC/C=C/C(=O)CC1(C#N)CCCCC1
InChIInChI=1S/C12H17NO/c1-2-6-11(14)9-12(10-13)7-4-3-5-8-12/h2,6H,3-5,7-9H2,1H3/b6-2+
InChIKeyWJTMHSCQAGZSSQ-QHHAFSJGSA-N
XLogP3.00
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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1-acetylcyclohexane-1-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-oxopent-3-enyl]cyclohexane-1-carbonitrile?
The IUPAC name of 1-[(E)-2-oxopent-3-enyl]cyclohexane-1-carbonitrile (CID 13440740) is 1-[(E)-2-oxopent-3-enyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(E)-2-oxopent-3-enyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(E)-2-oxopent-3-enyl]cyclohexane-1-carbonitrile is C/C=C/C(=O)CC1(C#N)CCCCC1.
What is the InChIKey of 1-[(E)-2-oxopent-3-enyl]cyclohexane-1-carbonitrile?
The InChIKey is WJTMHSCQAGZSSQ-QHHAFSJGSA-N. The full InChI is InChI=1S/C12H17NO/c1-2-6-11(14)9-12(10-13)7-4-3-5-8-12/h2,6H,3-5,7-9H2,1H3/b6-2+.
What are the key properties of 1-[(E)-2-oxopent-3-enyl]cyclohexane-1-carbonitrile?
1-[(E)-2-oxopent-3-enyl]cyclohexane-1-carbonitrile has a molecular weight of 191.27 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-oxopent-3-enyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 13440740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).