(E)-3-(4-chlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

C17H10ClN3O — CID 135468676

IUPAC(E)-3-(4-chlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Cl)cc1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H10ClN3O/c18-13-7-5-11(6-8-13)9-12(10-19)16-20-15-4-2-1-3-14(15)17(22)21-16/h1-9H,(H,20,21,22)/b12-9+
InChIKeyNKDNNYIWEHNPBU-FMIVXFBMSA-N
MW307.74 g/mol
LogP3.64
Rot. Bonds2

About (E)-3-(4-chlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

(E)-3-(4-chlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (PubChem CID 135468676) has the molecular formula C17H10ClN3O and a molecular weight of 307.74 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
PubChem CID135468676
Molecular FormulaC17H10ClN3O
Molecular Weight307.74 g/mol
Exact Mass307.05
IUPAC Name(E)-3-(4-chlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Cl)cc1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H10ClN3O/c18-13-7-5-11(6-8-13)9-12(10-19)16-20-15-4-2-1-3-14(15)17(22)21-16/h1-9H,(H,20,21,22)/b12-9+
InChIKeyNKDNNYIWEHNPBU-FMIVXFBMSA-N
XLogP3.64
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(4-chlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-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)-3-(4-fluorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135454442
(Z)-3-(4-bromophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135900912
(E)-3-(4-tert-butylphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135602634
3-(4-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135473492
(E)-3-(2,5-dichlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135651687
3-[5-(4-chlorophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135525960
(Z)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 136822103
2-(4-oxo-3H-quinazolin-2-yl)-3-(2,3,6-trichlorophenyl)prop-2-enenitrile
CID 135508694
(E)-3-(2-chloro-6-fluorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135454440
2-(4-oxo-3H-quinazolin-2-yl)-3-quinolin-7-ylprop-2-enenitrile
CID 135420594
2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
CID 135448620
3-(4-hydroxy-3-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135544459

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(4-chlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (CID 135468676) is (E)-3-(4-chlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-chlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is N#C/C(=C\c1ccc(Cl)cc1)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The InChIKey is NKDNNYIWEHNPBU-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H10ClN3O/c18-13-7-5-11(6-8-13)9-12(10-19)16-20-15-4-2-1-3-14(15)17(22)21-16/h1-9H,(H,20,21,22)/b12-9+.
What are the key properties of (E)-3-(4-chlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
(E)-3-(4-chlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile has a molecular weight of 307.74 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is sourced from PubChem (CID 135468676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).