(E)-2-(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)-3-(4-methoxyphenyl)prop-2-enenitrile

C18H11Br2N3O2 — CID 135542110

IUPAC(E)-2-(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)-3-(4-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)c2nc3c(Br)cc(Br)cc3c(=O)[nH]2)cc1
InChIInChI=1S/C18H11Br2N3O2/c1-25-13-4-2-10(3-5-13)6-11(9-21)17-22-16-14(18(24)23-17)7-12(19)8-15(16)20/h2-8H,1H3,(H,22,23,24)/b11-6+
InChIKeyOECNJCGWRQZZKZ-IZZDOVSWSA-N
MW461.11 g/mol
LogP4.52
Rot. Bonds3

About (E)-2-(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)-3-(4-methoxyphenyl)prop-2-enenitrile

(E)-2-(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)-3-(4-methoxyphenyl)prop-2-enenitrile (PubChem CID 135542110) has the molecular formula C18H11Br2N3O2 and a molecular weight of 461.11 g/mol. Its IUPAC name is (E)-2-(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)-3-(4-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)-3-(4-methoxyphenyl)prop-2-enenitrile
PubChem CID135542110
Molecular FormulaC18H11Br2N3O2
Molecular Weight461.11 g/mol
Exact Mass458.92
IUPAC Name(E)-2-(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)-3-(4-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)c2nc3c(Br)cc(Br)cc3c(=O)[nH]2)cc1
InChIInChI=1S/C18H11Br2N3O2/c1-25-13-4-2-10(3-5-13)6-11(9-21)17-22-16-14(18(24)23-17)7-12(19)8-15(16)20/h2-8H,1H3,(H,22,23,24)/b11-6+
InChIKeyOECNJCGWRQZZKZ-IZZDOVSWSA-N
XLogP4.52
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.11
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(4-bromophenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126395590
2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enenitrile
CID 135519723
(Z)-3-(4-bromophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135900912
(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135650141
(E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-pyridin-4-ylprop-2-enenitrile
CID 135782649
[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 135711628
2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)-3-pyridin-3-ylprop-2-enenitrile
CID 135519711
3-[3-methoxy-4-(2-methylpropoxy)phenyl]-2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135400149
(E)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)prop-2-enenitrile
CID 83475997
(Z)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 136822103
(E)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 135782646
(E)-3-(4-bromophenyl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
CID 7912626

Frequently Asked Questions

What is the IUPAC name of (E)-2-(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)-3-(4-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)-3-(4-methoxyphenyl)prop-2-enenitrile (CID 135542110) is (E)-2-(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)-3-(4-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)-3-(4-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)-3-(4-methoxyphenyl)prop-2-enenitrile is COc1ccc(/C=C(\C#N)c2nc3c(Br)cc(Br)cc3c(=O)[nH]2)cc1.
What is the InChIKey of (E)-2-(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)-3-(4-methoxyphenyl)prop-2-enenitrile?
The InChIKey is OECNJCGWRQZZKZ-IZZDOVSWSA-N. The full InChI is InChI=1S/C18H11Br2N3O2/c1-25-13-4-2-10(3-5-13)6-11(9-21)17-22-16-14(18(24)23-17)7-12(19)8-15(16)20/h2-8H,1H3,(H,22,23,24)/b11-6+.
What are the key properties of (E)-2-(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)-3-(4-methoxyphenyl)prop-2-enenitrile?
(E)-2-(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)-3-(4-methoxyphenyl)prop-2-enenitrile has a molecular weight of 461.11 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)-3-(4-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 135542110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).