2-(7-bromo-4-oxo-3H-quinazolin-2-yl)-4-chloro-3-hydroxybut-2-enenitrile

C12H7BrClN3O2 — CID 154039189

IUPAC2-(7-bromo-4-oxo-3H-quinazolin-2-yl)-4-chloro-3-hydroxybut-2-enenitrile
SMILESN#CC(=C(O)CCl)c1nc2cc(Br)ccc2c(=O)[nH]1
InChIInChI=1S/C12H7BrClN3O2/c13-6-1-2-7-9(3-6)16-11(17-12(7)19)8(5-15)10(18)4-14/h1-3,18H,4H2,(H,16,17,19)
InChIKeyJNHUFSSLUSCFAC-UHFFFAOYSA-N
MW340.56 g/mol
LogP2.72
Rot. Bonds2

About 2-(7-bromo-4-oxo-3H-quinazolin-2-yl)-4-chloro-3-hydroxybut-2-enenitrile

2-(7-bromo-4-oxo-3H-quinazolin-2-yl)-4-chloro-3-hydroxybut-2-enenitrile (PubChem CID 154039189) has the molecular formula C12H7BrClN3O2 and a molecular weight of 340.56 g/mol. Its IUPAC name is 2-(7-bromo-4-oxo-3H-quinazolin-2-yl)-4-chloro-3-hydroxybut-2-enenitrile.

Molecular Properties

Compound Name2-(7-bromo-4-oxo-3H-quinazolin-2-yl)-4-chloro-3-hydroxybut-2-enenitrile
PubChem CID154039189
Molecular FormulaC12H7BrClN3O2
Molecular Weight340.56 g/mol
Exact Mass338.94
IUPAC Name2-(7-bromo-4-oxo-3H-quinazolin-2-yl)-4-chloro-3-hydroxybut-2-enenitrile
SMILESN#CC(=C(O)CCl)c1nc2cc(Br)ccc2c(=O)[nH]1
InChIInChI=1S/C12H7BrClN3O2/c13-6-1-2-7-9(3-6)16-11(17-12(7)19)8(5-15)10(18)4-14/h1-3,18H,4H2,(H,16,17,19)
InChIKeyJNHUFSSLUSCFAC-UHFFFAOYSA-N
XLogP2.72
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.56
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-(7-bromo-4-oxo-3H-quinazolin-2-yl)-4-chloro-3-hydroxybut-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-hydroxy-2-(4-oxo-3H-quinazolin-2-yl)-4-piperidin-1-ium-1-ylbut-2-enenitrile
CID 135538977
(E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-pyridin-4-ylprop-2-enenitrile
CID 135782649
(Z)-3-(4-bromophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135900912
(E)-3-(4-bromothiophen-2-yl)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135976029
3-hydroxy-4-(4-methylpiperidin-1-yl)-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile
CID 137240773
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-2-chlorobenzoate
CID 137266451
7-bromo-2-[2-(methylamino)ethyl]-3H-quinazolin-4-one
CID 136705321
3-(5-bromo-2-methoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135499037
(Z)-2-(1H-benzimidazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile
CID 135562919
ethyl 6-bromo-4-oxo-3H-quinazoline-2-carboxylate
CID 135726667
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-2-hydroxybenzoate
CID 2365241
(Z)-3-hydroxy-4-(3-methylpiperidin-1-yl)-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile
CID 135842102

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-4-oxo-3H-quinazolin-2-yl)-4-chloro-3-hydroxybut-2-enenitrile?
The IUPAC name of 2-(7-bromo-4-oxo-3H-quinazolin-2-yl)-4-chloro-3-hydroxybut-2-enenitrile (CID 154039189) is 2-(7-bromo-4-oxo-3H-quinazolin-2-yl)-4-chloro-3-hydroxybut-2-enenitrile.
What is the SMILES notation for 2-(7-bromo-4-oxo-3H-quinazolin-2-yl)-4-chloro-3-hydroxybut-2-enenitrile?
The canonical SMILES for 2-(7-bromo-4-oxo-3H-quinazolin-2-yl)-4-chloro-3-hydroxybut-2-enenitrile is N#CC(=C(O)CCl)c1nc2cc(Br)ccc2c(=O)[nH]1.
What is the InChIKey of 2-(7-bromo-4-oxo-3H-quinazolin-2-yl)-4-chloro-3-hydroxybut-2-enenitrile?
The InChIKey is JNHUFSSLUSCFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClN3O2/c13-6-1-2-7-9(3-6)16-11(17-12(7)19)8(5-15)10(18)4-14/h1-3,18H,4H2,(H,16,17,19).
What are the key properties of 2-(7-bromo-4-oxo-3H-quinazolin-2-yl)-4-chloro-3-hydroxybut-2-enenitrile?
2-(7-bromo-4-oxo-3H-quinazolin-2-yl)-4-chloro-3-hydroxybut-2-enenitrile has a molecular weight of 340.56 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-4-oxo-3H-quinazolin-2-yl)-4-chloro-3-hydroxybut-2-enenitrile is sourced from PubChem (CID 154039189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).