6-cyclohex-2-en-1-yl-4-oxohexanenitrile

C12H17NO — CID 14688594

IUPAC6-cyclohex-2-en-1-yl-4-oxohexanenitrile
SMILESN#CCCC(=O)CCC1C=CCCC1
InChIInChI=1S/C12H17NO/c13-10-4-7-12(14)9-8-11-5-2-1-3-6-11/h2,5,11H,1,3-4,6-9H2
InChIKeyFPZOBKVAGBTWTF-UHFFFAOYSA-N
MW191.27 g/mol
LogP3.00
Rot. Bonds5

About 6-cyclohex-2-en-1-yl-4-oxohexanenitrile

6-cyclohex-2-en-1-yl-4-oxohexanenitrile (PubChem CID 14688594) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 6-cyclohex-2-en-1-yl-4-oxohexanenitrile.

Molecular Properties

Compound Name6-cyclohex-2-en-1-yl-4-oxohexanenitrile
PubChem CID14688594
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name6-cyclohex-2-en-1-yl-4-oxohexanenitrile
SMILESN#CCCC(=O)CCC1C=CCCC1
InChIInChI=1S/C12H17NO/c13-10-4-7-12(14)9-8-11-5-2-1-3-6-11/h2,5,11H,1,3-4,6-9H2
InChIKeyFPZOBKVAGBTWTF-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
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 6-cyclohex-2-en-1-yl-4-oxohexanenitrile?
The IUPAC name of 6-cyclohex-2-en-1-yl-4-oxohexanenitrile (CID 14688594) is 6-cyclohex-2-en-1-yl-4-oxohexanenitrile.
What is the SMILES notation for 6-cyclohex-2-en-1-yl-4-oxohexanenitrile?
The canonical SMILES for 6-cyclohex-2-en-1-yl-4-oxohexanenitrile is N#CCCC(=O)CCC1C=CCCC1.
What is the InChIKey of 6-cyclohex-2-en-1-yl-4-oxohexanenitrile?
The InChIKey is FPZOBKVAGBTWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c13-10-4-7-12(14)9-8-11-5-2-1-3-6-11/h2,5,11H,1,3-4,6-9H2.
What are the key properties of 6-cyclohex-2-en-1-yl-4-oxohexanenitrile?
6-cyclohex-2-en-1-yl-4-oxohexanenitrile has a molecular weight of 191.27 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohex-2-en-1-yl-4-oxohexanenitrile is sourced from PubChem (CID 14688594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).