(E)-5-oxo-5-phenylpent-2-enenitrile

C11H9NO — CID 15568412

IUPAC(E)-5-oxo-5-phenylpent-2-enenitrile
SMILESN#C/C=C/CC(=O)c1ccccc1
InChIInChI=1S/C11H9NO/c12-9-5-4-8-11(13)10-6-2-1-3-7-10/h1-7H,8H2/b5-4+
InChIKeyFWBDQSUXFITOES-SNAWJCMRSA-N
MW171.20 g/mol
LogP2.34
Rot. Bonds3

About (E)-5-oxo-5-phenylpent-2-enenitrile

(E)-5-oxo-5-phenylpent-2-enenitrile (PubChem CID 15568412) has the molecular formula C11H9NO and a molecular weight of 171.20 g/mol. Its IUPAC name is (E)-5-oxo-5-phenylpent-2-enenitrile.

Molecular Properties

Compound Name(E)-5-oxo-5-phenylpent-2-enenitrile
PubChem CID15568412
Molecular FormulaC11H9NO
Molecular Weight171.20 g/mol
Exact Mass171.07
IUPAC Name(E)-5-oxo-5-phenylpent-2-enenitrile
SMILESN#C/C=C/CC(=O)c1ccccc1
InChIInChI=1S/C11H9NO/c12-9-5-4-8-11(13)10-6-2-1-3-7-10/h1-7H,8H2/b5-4+
InChIKeyFWBDQSUXFITOES-SNAWJCMRSA-N
XLogP2.34
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 ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-5-oxo-5-phenylpent-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-5-oxo-5-phenylpent-2-enoic acid
CID 23337590
(E)-1-phenylhex-3-ene-1,5-dione
CID 15568424
(E)-2-methyl-5-oxo-5-phenylpent-2-enenitrile
CID 15568417
CID 88763605
CID 88763605
(Z,4R,5R)-4-methyl-7-oxo-5,7-diphenylhept-2-enenitrile
CID 101229631
(Z,4S,5S)-4-methyl-7-oxo-5,7-diphenylhept-2-enenitrile
CID 101229632
sodium;hydride;3-oxo-3-phenylpropanal
CID 173206962
ethyl (E)-2-cyano-7-oxo-7-phenylhept-4-enoate
CID 134899560
1-phenylhexa-3,4-dien-1-one
CID 14250330
diphenylmethanone;1-phenylbut-3-en-1-one
CID 122640182
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938

Frequently Asked Questions

What is the IUPAC name of (E)-5-oxo-5-phenylpent-2-enenitrile?
The IUPAC name of (E)-5-oxo-5-phenylpent-2-enenitrile (CID 15568412) is (E)-5-oxo-5-phenylpent-2-enenitrile.
What is the SMILES notation for (E)-5-oxo-5-phenylpent-2-enenitrile?
The canonical SMILES for (E)-5-oxo-5-phenylpent-2-enenitrile is N#C/C=C/CC(=O)c1ccccc1.
What is the InChIKey of (E)-5-oxo-5-phenylpent-2-enenitrile?
The InChIKey is FWBDQSUXFITOES-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H9NO/c12-9-5-4-8-11(13)10-6-2-1-3-7-10/h1-7H,8H2/b5-4+.
What are the key properties of (E)-5-oxo-5-phenylpent-2-enenitrile?
(E)-5-oxo-5-phenylpent-2-enenitrile has a molecular weight of 171.20 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-oxo-5-phenylpent-2-enenitrile is sourced from PubChem (CID 15568412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).