(Z)-3-(4-bromophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

C17H10BrN3O — CID 135900912

IUPAC(Z)-3-(4-bromophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(Br)cc1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H10BrN3O/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-
InChIKeyYHPBEXFBTLUTEU-XFXZXTDPSA-N
MW352.19 g/mol
LogP3.75
Rot. Bonds2

About (Z)-3-(4-bromophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

(Z)-3-(4-bromophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (PubChem CID 135900912) has the molecular formula C17H10BrN3O and a molecular weight of 352.19 g/mol. Its IUPAC name is (Z)-3-(4-bromophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-bromophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
PubChem CID135900912
Molecular FormulaC17H10BrN3O
Molecular Weight352.19 g/mol
Exact Mass351.00
IUPAC Name(Z)-3-(4-bromophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(Br)cc1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H10BrN3O/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-
InChIKeyYHPBEXFBTLUTEU-XFXZXTDPSA-N
XLogP3.75
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-fluorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135454442
(E)-3-(4-chlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135468676
(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
(Z)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 136822103
(E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-pyridin-4-ylprop-2-enenitrile
CID 135782649
2-(4-oxo-3H-quinazolin-2-yl)-3-quinolin-7-ylprop-2-enenitrile
CID 135420594
3-(5-bromo-2-methoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135499037
(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135650141
(Z)-3-(3-bromo-4-propoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 136781684
3-(4-hydroxy-3-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135544459
[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 135711628

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-bromophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(4-bromophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (CID 135900912) is (Z)-3-(4-bromophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-bromophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(4-bromophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is N#C/C(=C/c1ccc(Br)cc1)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of (Z)-3-(4-bromophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The InChIKey is YHPBEXFBTLUTEU-XFXZXTDPSA-N. The full InChI is InChI=1S/C17H10BrN3O/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 (Z)-3-(4-bromophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
(Z)-3-(4-bromophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile has a molecular weight of 352.19 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-bromophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is sourced from PubChem (CID 135900912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).