6-(6-oxocyclohexen-1-yl)hex-5-ynenitrile

C12H13NO — CID 11846779

IUPAC6-(6-oxocyclohexen-1-yl)hex-5-ynenitrile
SMILESN#CCCCC#CC1=CCCCC1=O
InChIInChI=1S/C12H13NO/c13-10-6-2-1-3-7-11-8-4-5-9-12(11)14/h8H,1-2,4-6,9H2
InChIKeyOYUNRMVSQRZHDE-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.36
Rot. Bonds2

About 6-(6-oxocyclohexen-1-yl)hex-5-ynenitrile

6-(6-oxocyclohexen-1-yl)hex-5-ynenitrile (PubChem CID 11846779) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 6-(6-oxocyclohexen-1-yl)hex-5-ynenitrile.

Molecular Properties

Compound Name6-(6-oxocyclohexen-1-yl)hex-5-ynenitrile
PubChem CID11846779
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name6-(6-oxocyclohexen-1-yl)hex-5-ynenitrile
SMILESN#CCCCC#CC1=CCCCC1=O
InChIInChI=1S/C12H13NO/c13-10-6-2-1-3-7-11-8-4-5-9-12(11)14/h8H,1-2,4-6,9H2
InChIKeyOYUNRMVSQRZHDE-UHFFFAOYSA-N
XLogP2.36
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(6-oxocyclohexen-1-yl)hex-5-ynenitrile?
The IUPAC name of 6-(6-oxocyclohexen-1-yl)hex-5-ynenitrile (CID 11846779) is 6-(6-oxocyclohexen-1-yl)hex-5-ynenitrile.
What is the SMILES notation for 6-(6-oxocyclohexen-1-yl)hex-5-ynenitrile?
The canonical SMILES for 6-(6-oxocyclohexen-1-yl)hex-5-ynenitrile is N#CCCCC#CC1=CCCCC1=O.
What is the InChIKey of 6-(6-oxocyclohexen-1-yl)hex-5-ynenitrile?
The InChIKey is OYUNRMVSQRZHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c13-10-6-2-1-3-7-11-8-4-5-9-12(11)14/h8H,1-2,4-6,9H2.
What are the key properties of 6-(6-oxocyclohexen-1-yl)hex-5-ynenitrile?
6-(6-oxocyclohexen-1-yl)hex-5-ynenitrile has a molecular weight of 187.24 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-oxocyclohexen-1-yl)hex-5-ynenitrile is sourced from PubChem (CID 11846779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).