2-(5-oxocyclohexa-1,3-dien-1-yl)propanenitrile

C9H9NO — CID 22393764

IUPAC2-(5-oxocyclohexa-1,3-dien-1-yl)propanenitrile
SMILESCC(C#N)C1=CC=CC(=O)C1
InChIInChI=1S/C9H9NO/c1-7(6-10)8-3-2-4-9(11)5-8/h2-4,7H,5H2,1H3
InChIKeyAEBHDTZCBSIUHQ-UHFFFAOYSA-N
MW147.18 g/mol
LogP1.60
Rot. Bonds1

About 2-(5-oxocyclohexa-1,3-dien-1-yl)propanenitrile

2-(5-oxocyclohexa-1,3-dien-1-yl)propanenitrile (PubChem CID 22393764) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is 2-(5-oxocyclohexa-1,3-dien-1-yl)propanenitrile.

Molecular Properties

Compound Name2-(5-oxocyclohexa-1,3-dien-1-yl)propanenitrile
PubChem CID22393764
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name2-(5-oxocyclohexa-1,3-dien-1-yl)propanenitrile
SMILESCC(C#N)C1=CC=CC(=O)C1
InChIInChI=1S/C9H9NO/c1-7(6-10)8-3-2-4-9(11)5-8/h2-4,7H,5H2,1H3
InChIKeyAEBHDTZCBSIUHQ-UHFFFAOYSA-N
XLogP1.60
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-oxocyclohexa-1,3-dien-1-yl)propanenitrile?
The IUPAC name of 2-(5-oxocyclohexa-1,3-dien-1-yl)propanenitrile (CID 22393764) is 2-(5-oxocyclohexa-1,3-dien-1-yl)propanenitrile.
What is the SMILES notation for 2-(5-oxocyclohexa-1,3-dien-1-yl)propanenitrile?
The canonical SMILES for 2-(5-oxocyclohexa-1,3-dien-1-yl)propanenitrile is CC(C#N)C1=CC=CC(=O)C1.
What is the InChIKey of 2-(5-oxocyclohexa-1,3-dien-1-yl)propanenitrile?
The InChIKey is AEBHDTZCBSIUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO/c1-7(6-10)8-3-2-4-9(11)5-8/h2-4,7H,5H2,1H3.
What are the key properties of 2-(5-oxocyclohexa-1,3-dien-1-yl)propanenitrile?
2-(5-oxocyclohexa-1,3-dien-1-yl)propanenitrile has a molecular weight of 147.18 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-oxocyclohexa-1,3-dien-1-yl)propanenitrile is sourced from PubChem (CID 22393764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).