6-(cyclohexen-1-yl)-3-oxohexanenitrile

C12H17NO — CID 121011006

IUPAC6-(cyclohexen-1-yl)-3-oxohexanenitrile
SMILESN#CCC(=O)CCCC1=CCCCC1
InChIInChI=1S/C12H17NO/c13-10-9-12(14)8-4-7-11-5-2-1-3-6-11/h5H,1-4,6-9H2
InChIKeyUYJJLRJQVGJQTN-UHFFFAOYSA-N
MW191.27 g/mol
LogP3.14
Rot. Bonds5

About 6-(cyclohexen-1-yl)-3-oxohexanenitrile

6-(cyclohexen-1-yl)-3-oxohexanenitrile (PubChem CID 121011006) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 6-(cyclohexen-1-yl)-3-oxohexanenitrile.

Molecular Properties

Compound Name6-(cyclohexen-1-yl)-3-oxohexanenitrile
PubChem CID121011006
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name6-(cyclohexen-1-yl)-3-oxohexanenitrile
SMILESN#CCC(=O)CCCC1=CCCCC1
InChIInChI=1S/C12H17NO/c13-10-9-12(14)8-4-7-11-5-2-1-3-6-11/h5H,1-4,6-9H2
InChIKeyUYJJLRJQVGJQTN-UHFFFAOYSA-N
XLogP3.14
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-[4-(cyclopenten-1-yl)butyl]cyclopentene
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4-[2-(cyclohexen-1-yl)ethylamino]butanoic acid
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1-butylcyclononene
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CID 116659759
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CID 168520690
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CID 56669533
2-cyano-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpropanamide
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Frequently Asked Questions

What is the IUPAC name of 6-(cyclohexen-1-yl)-3-oxohexanenitrile?
The IUPAC name of 6-(cyclohexen-1-yl)-3-oxohexanenitrile (CID 121011006) is 6-(cyclohexen-1-yl)-3-oxohexanenitrile.
What is the SMILES notation for 6-(cyclohexen-1-yl)-3-oxohexanenitrile?
The canonical SMILES for 6-(cyclohexen-1-yl)-3-oxohexanenitrile is N#CCC(=O)CCCC1=CCCCC1.
What is the InChIKey of 6-(cyclohexen-1-yl)-3-oxohexanenitrile?
The InChIKey is UYJJLRJQVGJQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c13-10-9-12(14)8-4-7-11-5-2-1-3-6-11/h5H,1-4,6-9H2.
What are the key properties of 6-(cyclohexen-1-yl)-3-oxohexanenitrile?
6-(cyclohexen-1-yl)-3-oxohexanenitrile has a molecular weight of 191.27 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclohexen-1-yl)-3-oxohexanenitrile is sourced from PubChem (CID 121011006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).