2-[(E)-2-(3-bromophenyl)ethenyl]-3-methylquinazolin-4-one

C17H13BrN2O — CID 5374970

IUPAC2-[(E)-2-(3-bromophenyl)ethenyl]-3-methylquinazolin-4-one
SMILESCn1c(/C=C/c2cccc(Br)c2)nc2ccccc2c1=O
InChIInChI=1S/C17H13BrN2O/c1-20-16(10-9-12-5-4-6-13(18)11-12)19-15-8-3-2-7-14(15)17(20)21/h2-11H,1H3/b10-9+
InChIKeyVTYRWUYCGWRDIB-MDZDMXLPSA-N
MW341.21 g/mol
LogP3.87
Rot. Bonds2

About 2-[(E)-2-(3-bromophenyl)ethenyl]-3-methylquinazolin-4-one

2-[(E)-2-(3-bromophenyl)ethenyl]-3-methylquinazolin-4-one (PubChem CID 5374970) has the molecular formula C17H13BrN2O and a molecular weight of 341.21 g/mol. Its IUPAC name is 2-[(E)-2-(3-bromophenyl)ethenyl]-3-methylquinazolin-4-one.

Molecular Properties

Compound Name2-[(E)-2-(3-bromophenyl)ethenyl]-3-methylquinazolin-4-one
PubChem CID5374970
Molecular FormulaC17H13BrN2O
Molecular Weight341.21 g/mol
Exact Mass340.02
IUPAC Name2-[(E)-2-(3-bromophenyl)ethenyl]-3-methylquinazolin-4-one
SMILESCn1c(/C=C/c2cccc(Br)c2)nc2ccccc2c1=O
InChIInChI=1S/C17H13BrN2O/c1-20-16(10-9-12-5-4-6-13(18)11-12)19-15-8-3-2-7-14(15)17(20)21/h2-11H,1H3/b10-9+
InChIKeyVTYRWUYCGWRDIB-MDZDMXLPSA-N
XLogP3.87
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3-bromophenyl)ethenyl]-3-methylquinazolin-4-one?
The IUPAC name of 2-[(E)-2-(3-bromophenyl)ethenyl]-3-methylquinazolin-4-one (CID 5374970) is 2-[(E)-2-(3-bromophenyl)ethenyl]-3-methylquinazolin-4-one.
What is the SMILES notation for 2-[(E)-2-(3-bromophenyl)ethenyl]-3-methylquinazolin-4-one?
The canonical SMILES for 2-[(E)-2-(3-bromophenyl)ethenyl]-3-methylquinazolin-4-one is Cn1c(/C=C/c2cccc(Br)c2)nc2ccccc2c1=O.
What is the InChIKey of 2-[(E)-2-(3-bromophenyl)ethenyl]-3-methylquinazolin-4-one?
The InChIKey is VTYRWUYCGWRDIB-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H13BrN2O/c1-20-16(10-9-12-5-4-6-13(18)11-12)19-15-8-3-2-7-14(15)17(20)21/h2-11H,1H3/b10-9+.
What are the key properties of 2-[(E)-2-(3-bromophenyl)ethenyl]-3-methylquinazolin-4-one?
2-[(E)-2-(3-bromophenyl)ethenyl]-3-methylquinazolin-4-one has a molecular weight of 341.21 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3-bromophenyl)ethenyl]-3-methylquinazolin-4-one is sourced from PubChem (CID 5374970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).