3-(4-aminophenyl)-2-benzoylprop-2-enenitrile

C16H12N2O — CID 58543575

IUPAC3-(4-aminophenyl)-2-benzoylprop-2-enenitrile
SMILESN#CC(=Cc1ccc(N)cc1)C(=O)c1ccccc1
InChIInChI=1S/C16H12N2O/c17-11-14(10-12-6-8-15(18)9-7-12)16(19)13-4-2-1-3-5-13/h1-10H,18H2
InChIKeyLWLVMPOEQOJLNQ-UHFFFAOYSA-N
MW248.28 g/mol
LogP3.06
Rot. Bonds3

About 3-(4-aminophenyl)-2-benzoylprop-2-enenitrile

3-(4-aminophenyl)-2-benzoylprop-2-enenitrile (PubChem CID 58543575) has the molecular formula C16H12N2O and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-(4-aminophenyl)-2-benzoylprop-2-enenitrile.

Molecular Properties

Compound Name3-(4-aminophenyl)-2-benzoylprop-2-enenitrile
PubChem CID58543575
Molecular FormulaC16H12N2O
Molecular Weight248.28 g/mol
Exact Mass248.09
IUPAC Name3-(4-aminophenyl)-2-benzoylprop-2-enenitrile
SMILESN#CC(=Cc1ccc(N)cc1)C(=O)c1ccccc1
InChIInChI=1S/C16H12N2O/c17-11-14(10-12-6-8-15(18)9-7-12)16(19)13-4-2-1-3-5-13/h1-10H,18H2
InChIKeyLWLVMPOEQOJLNQ-UHFFFAOYSA-N
XLogP3.06
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]benzonitrile
CID 5388647
(E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
CID 5388631
2-benzoyl-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 3977368
(Z)-3-amino-2-benzoylprop-2-enenitrile
CID 163298750
(E)-2-benzoyl-3-(3-bromo-4-hydroxyphenyl)prop-2-enenitrile
CID 21381885
(Z)-2-(4-methylbenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
CID 44725770
(E)-2-(4-methylbenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
CID 12735895
2-benzoyl-3-(4-pyrazol-1-ylphenyl)prop-2-enenitrile
CID 68689114
(Z)-2-benzoyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 21142147
(E)-2-benzoyl-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enenitrile
CID 21381872
(E)-2-benzoyl-3-(3-iodophenyl)prop-2-enenitrile
CID 21381998
methyl 3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 67839057

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-2-benzoylprop-2-enenitrile?
The IUPAC name of 3-(4-aminophenyl)-2-benzoylprop-2-enenitrile (CID 58543575) is 3-(4-aminophenyl)-2-benzoylprop-2-enenitrile.
What is the SMILES notation for 3-(4-aminophenyl)-2-benzoylprop-2-enenitrile?
The canonical SMILES for 3-(4-aminophenyl)-2-benzoylprop-2-enenitrile is N#CC(=Cc1ccc(N)cc1)C(=O)c1ccccc1.
What is the InChIKey of 3-(4-aminophenyl)-2-benzoylprop-2-enenitrile?
The InChIKey is LWLVMPOEQOJLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O/c17-11-14(10-12-6-8-15(18)9-7-12)16(19)13-4-2-1-3-5-13/h1-10H,18H2.
What are the key properties of 3-(4-aminophenyl)-2-benzoylprop-2-enenitrile?
3-(4-aminophenyl)-2-benzoylprop-2-enenitrile has a molecular weight of 248.28 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-2-benzoylprop-2-enenitrile is sourced from PubChem (CID 58543575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).