(Z)-3-amino-2-benzoylprop-2-enenitrile

C10H8N2O — CID 163298750

IUPAC(Z)-3-amino-2-benzoylprop-2-enenitrile
SMILESN#C/C(=C/N)C(=O)c1ccccc1
InChIInChI=1S/C10H8N2O/c11-6-9(7-12)10(13)8-4-2-1-3-5-8/h1-6H,11H2/b9-6-
InChIKeyDQEGAMGTZFDDPN-TWGQIWQCSA-N
MW172.19 g/mol
LogP1.24
Rot. Bonds2

About (Z)-3-amino-2-benzoylprop-2-enenitrile

(Z)-3-amino-2-benzoylprop-2-enenitrile (PubChem CID 163298750) has the molecular formula C10H8N2O and a molecular weight of 172.19 g/mol. Its IUPAC name is (Z)-3-amino-2-benzoylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-amino-2-benzoylprop-2-enenitrile
PubChem CID163298750
Molecular FormulaC10H8N2O
Molecular Weight172.19 g/mol
Exact Mass172.06
IUPAC Name(Z)-3-amino-2-benzoylprop-2-enenitrile
SMILESN#C/C(=C/N)C(=O)c1ccccc1
InChIInChI=1S/C10H8N2O/c11-6-9(7-12)10(13)8-4-2-1-3-5-8/h1-6H,11H2/b9-6-
InChIKeyDQEGAMGTZFDDPN-TWGQIWQCSA-N
XLogP1.24
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-3-amino-2-benzoylprop-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

3-(4-aminophenyl)-2-benzoylprop-2-enenitrile
CID 58543575
(E)-2-benzoyl-3-(2-methylphenyl)prop-2-enenitrile
CID 7995075
2-benzoyl-3-(2,6-dichlorophenyl)prop-2-enenitrile
CID 5044481
4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]benzonitrile
CID 5388647
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
(E)-2-benzoyl-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enenitrile
CID 21381872
(E)-2-benzoyl-3-(5-bromofuran-2-yl)prop-2-enenitrile
CID 13327668
(E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
CID 5388631
(E)-2-benzoyl-3-(3-iodophenyl)prop-2-enenitrile
CID 21381998
(2E,4E)-2-(4-fluorobenzoyl)-5-phenylpenta-2,4-dienenitrile
CID 9337821
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione;iron
CID 70488368

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-2-benzoylprop-2-enenitrile?
The IUPAC name of (Z)-3-amino-2-benzoylprop-2-enenitrile (CID 163298750) is (Z)-3-amino-2-benzoylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-amino-2-benzoylprop-2-enenitrile?
The canonical SMILES for (Z)-3-amino-2-benzoylprop-2-enenitrile is N#C/C(=C/N)C(=O)c1ccccc1.
What is the InChIKey of (Z)-3-amino-2-benzoylprop-2-enenitrile?
The InChIKey is DQEGAMGTZFDDPN-TWGQIWQCSA-N. The full InChI is InChI=1S/C10H8N2O/c11-6-9(7-12)10(13)8-4-2-1-3-5-8/h1-6H,11H2/b9-6-.
What are the key properties of (Z)-3-amino-2-benzoylprop-2-enenitrile?
(Z)-3-amino-2-benzoylprop-2-enenitrile has a molecular weight of 172.19 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-2-benzoylprop-2-enenitrile is sourced from PubChem (CID 163298750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).