(E)-2-benzoyl-3-(2-methylphenyl)prop-2-enenitrile

C17H13NO — CID 7995075

IUPAC(E)-2-benzoyl-3-(2-methylphenyl)prop-2-enenitrile
SMILESCc1ccccc1/C=C(\C#N)C(=O)c1ccccc1
InChIInChI=1S/C17H13NO/c1-13-7-5-6-10-15(13)11-16(12-18)17(19)14-8-3-2-4-9-14/h2-11H,1H3/b16-11+
InChIKeyYZOHIUPWKOHKGU-LFIBNONCSA-N
MW247.30 g/mol
LogP3.78
Rot. Bonds3

About (E)-2-benzoyl-3-(2-methylphenyl)prop-2-enenitrile

(E)-2-benzoyl-3-(2-methylphenyl)prop-2-enenitrile (PubChem CID 7995075) has the molecular formula C17H13NO and a molecular weight of 247.30 g/mol. Its IUPAC name is (E)-2-benzoyl-3-(2-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-benzoyl-3-(2-methylphenyl)prop-2-enenitrile
PubChem CID7995075
Molecular FormulaC17H13NO
Molecular Weight247.30 g/mol
Exact Mass247.10
IUPAC Name(E)-2-benzoyl-3-(2-methylphenyl)prop-2-enenitrile
SMILESCc1ccccc1/C=C(\C#N)C(=O)c1ccccc1
InChIInChI=1S/C17H13NO/c1-13-7-5-6-10-15(13)11-16(12-18)17(19)14-8-3-2-4-9-14/h2-11H,1H3/b16-11+
InChIKeyYZOHIUPWKOHKGU-LFIBNONCSA-N
XLogP3.78
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-(2-methylphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 94841508
(Z)-3-amino-2-benzoylprop-2-enenitrile
CID 163298750
2-benzoyl-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 171156894
(Z)-2-benzoyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile
CID 74766181
4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]benzonitrile
CID 5388647
2-benzoyl-3-(2,6-dichlorophenyl)prop-2-enenitrile
CID 5044481
3-(4-aminophenyl)-2-benzoylprop-2-enenitrile
CID 58543575
(E)-2-benzoyl-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enenitrile
CID 21381872
(E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
CID 5388631
N-(4-chlorophenyl)-2-cyano-3-(2-methylphenyl)prop-2-enamide
CID 2865855
(Z)-2-benzoyl-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enenitrile
CID 74766270
methyl 2-[(E)-3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 9366103

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzoyl-3-(2-methylphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-benzoyl-3-(2-methylphenyl)prop-2-enenitrile (CID 7995075) is (E)-2-benzoyl-3-(2-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-benzoyl-3-(2-methylphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-benzoyl-3-(2-methylphenyl)prop-2-enenitrile is Cc1ccccc1/C=C(\C#N)C(=O)c1ccccc1.
What is the InChIKey of (E)-2-benzoyl-3-(2-methylphenyl)prop-2-enenitrile?
The InChIKey is YZOHIUPWKOHKGU-LFIBNONCSA-N. The full InChI is InChI=1S/C17H13NO/c1-13-7-5-6-10-15(13)11-16(12-18)17(19)14-8-3-2-4-9-14/h2-11H,1H3/b16-11+.
What are the key properties of (E)-2-benzoyl-3-(2-methylphenyl)prop-2-enenitrile?
(E)-2-benzoyl-3-(2-methylphenyl)prop-2-enenitrile has a molecular weight of 247.30 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzoyl-3-(2-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 7995075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).