2-[2-(3-oxoprop-1-enyl)phenyl]acetonitrile

C11H9NO — CID 54059899

IUPAC2-[2-(3-oxoprop-1-enyl)phenyl]acetonitrile
SMILESN#CCc1ccccc1C=CC=O
InChIInChI=1S/C11H9NO/c12-8-7-11-5-2-1-4-10(11)6-3-9-13/h1-6,9H,7H2
InChIKeyLYXXAVOIVAVKOZ-UHFFFAOYSA-N
MW171.20 g/mol
LogP1.96
Rot. Bonds3

About 2-[2-(3-oxoprop-1-enyl)phenyl]acetonitrile

2-[2-(3-oxoprop-1-enyl)phenyl]acetonitrile (PubChem CID 54059899) has the molecular formula C11H9NO and a molecular weight of 171.20 g/mol. Its IUPAC name is 2-[2-(3-oxoprop-1-enyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-(3-oxoprop-1-enyl)phenyl]acetonitrile
PubChem CID54059899
Molecular FormulaC11H9NO
Molecular Weight171.20 g/mol
Exact Mass171.07
IUPAC Name2-[2-(3-oxoprop-1-enyl)phenyl]acetonitrile
SMILESN#CCc1ccccc1C=CC=O
InChIInChI=1S/C11H9NO/c12-8-7-11-5-2-1-4-10(11)6-3-9-13/h1-6,9H,7H2
InChIKeyLYXXAVOIVAVKOZ-UHFFFAOYSA-N
XLogP1.96
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-oxoprop-1-enyl)phenyl]acetonitrile?
The IUPAC name of 2-[2-(3-oxoprop-1-enyl)phenyl]acetonitrile (CID 54059899) is 2-[2-(3-oxoprop-1-enyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-(3-oxoprop-1-enyl)phenyl]acetonitrile?
The canonical SMILES for 2-[2-(3-oxoprop-1-enyl)phenyl]acetonitrile is N#CCc1ccccc1C=CC=O.
What is the InChIKey of 2-[2-(3-oxoprop-1-enyl)phenyl]acetonitrile?
The InChIKey is LYXXAVOIVAVKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO/c12-8-7-11-5-2-1-4-10(11)6-3-9-13/h1-6,9H,7H2.
What are the key properties of 2-[2-(3-oxoprop-1-enyl)phenyl]acetonitrile?
2-[2-(3-oxoprop-1-enyl)phenyl]acetonitrile has a molecular weight of 171.20 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-oxoprop-1-enyl)phenyl]acetonitrile is sourced from PubChem (CID 54059899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).