4-oxo-2-phenylpent-2-enenitrile

C11H9NO — CID 91279412

IUPAC4-oxo-2-phenylpent-2-enenitrile
SMILESCC(=O)C=C(C#N)c1ccccc1
InChIInChI=1S/C11H9NO/c1-9(13)7-11(8-12)10-5-3-2-4-6-10/h2-7H,1H3
InChIKeyIHCVTVZTZFVEQH-UHFFFAOYSA-N
MW171.20 g/mol
LogP2.18
Rot. Bonds2

About 4-oxo-2-phenylpent-2-enenitrile

4-oxo-2-phenylpent-2-enenitrile (PubChem CID 91279412) has the molecular formula C11H9NO and a molecular weight of 171.20 g/mol. Its IUPAC name is 4-oxo-2-phenylpent-2-enenitrile.

Molecular Properties

Compound Name4-oxo-2-phenylpent-2-enenitrile
PubChem CID91279412
Molecular FormulaC11H9NO
Molecular Weight171.20 g/mol
Exact Mass171.07
IUPAC Name4-oxo-2-phenylpent-2-enenitrile
SMILESCC(=O)C=C(C#N)c1ccccc1
InChIInChI=1S/C11H9NO/c1-9(13)7-11(8-12)10-5-3-2-4-6-10/h2-7H,1H3
InChIKeyIHCVTVZTZFVEQH-UHFFFAOYSA-N
XLogP2.18
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_E(1)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-phenylpent-2-enenitrile?
The IUPAC name of 4-oxo-2-phenylpent-2-enenitrile (CID 91279412) is 4-oxo-2-phenylpent-2-enenitrile.
What is the SMILES notation for 4-oxo-2-phenylpent-2-enenitrile?
The canonical SMILES for 4-oxo-2-phenylpent-2-enenitrile is CC(=O)C=C(C#N)c1ccccc1.
What is the InChIKey of 4-oxo-2-phenylpent-2-enenitrile?
The InChIKey is IHCVTVZTZFVEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO/c1-9(13)7-11(8-12)10-5-3-2-4-6-10/h2-7H,1H3.
What are the key properties of 4-oxo-2-phenylpent-2-enenitrile?
4-oxo-2-phenylpent-2-enenitrile has a molecular weight of 171.20 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-phenylpent-2-enenitrile is sourced from PubChem (CID 91279412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).