(E)-3-(2,5-dichlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

C17H9Cl2N3O — CID 135651687

IUPAC(E)-3-(2,5-dichlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1cc(Cl)ccc1Cl)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H9Cl2N3O/c18-12-5-6-14(19)10(8-12)7-11(9-20)16-21-15-4-2-1-3-13(15)17(23)22-16/h1-8H,(H,21,22,23)/b11-7+
InChIKeyYYRCKGYNMUIIIR-YRNVUSSQSA-N
MW342.19 g/mol
LogP4.29
Rot. Bonds2

About (E)-3-(2,5-dichlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

(E)-3-(2,5-dichlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (PubChem CID 135651687) has the molecular formula C17H9Cl2N3O and a molecular weight of 342.19 g/mol. Its IUPAC name is (E)-3-(2,5-dichlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2,5-dichlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
PubChem CID135651687
Molecular FormulaC17H9Cl2N3O
Molecular Weight342.19 g/mol
Exact Mass341.01
IUPAC Name(E)-3-(2,5-dichlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1cc(Cl)ccc1Cl)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H9Cl2N3O/c18-12-5-6-14(19)10(8-12)7-11(9-20)16-21-15-4-2-1-3-13(15)17(23)22-16/h1-8H,(H,21,22,23)/b11-7+
InChIKeyYYRCKGYNMUIIIR-YRNVUSSQSA-N
XLogP4.29
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(2,5-dichlorophenyl)-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-chlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135468676
2-(4-oxo-3H-quinazolin-2-yl)-3-(2,3,6-trichlorophenyl)prop-2-enenitrile
CID 135508694
3-(2-chloro-5-nitrophenyl)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135492020
(E)-3-(2-chloro-4-phenoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135990495
(E)-3-(2-chloro-6-fluorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135454440
3-(2-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135408202
(Z)-3-(4-bromophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135900912
3-[5-(4-chlorophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135525960
3-[5-(3-chlorophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135399275
2-[(Z)-1-chloro-2-(2,4-dichlorophenyl)ethenyl]-3H-quinazolin-4-one
CID 137300044
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135782248
(E)-3-(4-fluorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135454442

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dichlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(2,5-dichlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (CID 135651687) is (E)-3-(2,5-dichlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(2,5-dichlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(2,5-dichlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is N#C/C(=C\c1cc(Cl)ccc1Cl)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of (E)-3-(2,5-dichlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The InChIKey is YYRCKGYNMUIIIR-YRNVUSSQSA-N. The full InChI is InChI=1S/C17H9Cl2N3O/c18-12-5-6-14(19)10(8-12)7-11(9-20)16-21-15-4-2-1-3-13(15)17(23)22-16/h1-8H,(H,21,22,23)/b11-7+.
What are the key properties of (E)-3-(2,5-dichlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
(E)-3-(2,5-dichlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile has a molecular weight of 342.19 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dichlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is sourced from PubChem (CID 135651687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).