3-(2-bromoethyl)-2-(4-chlorophenyl)quinazolin-4-one

C16H12BrClN2O — CID 18315900

IUPAC3-(2-bromoethyl)-2-(4-chlorophenyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCBr
InChIInChI=1S/C16H12BrClN2O/c17-9-10-20-15(11-5-7-12(18)8-6-11)19-14-4-2-1-3-13(14)16(20)21/h1-8H,9-10H2
InChIKeyPXGBYQKAFSGWPX-UHFFFAOYSA-N
MW363.64 g/mol
LogP4.11
Rot. Bonds3

About 3-(2-bromoethyl)-2-(4-chlorophenyl)quinazolin-4-one

3-(2-bromoethyl)-2-(4-chlorophenyl)quinazolin-4-one (PubChem CID 18315900) has the molecular formula C16H12BrClN2O and a molecular weight of 363.64 g/mol. Its IUPAC name is 3-(2-bromoethyl)-2-(4-chlorophenyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(2-bromoethyl)-2-(4-chlorophenyl)quinazolin-4-one
PubChem CID18315900
Molecular FormulaC16H12BrClN2O
Molecular Weight363.64 g/mol
Exact Mass361.98
IUPAC Name3-(2-bromoethyl)-2-(4-chlorophenyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCBr
InChIInChI=1S/C16H12BrClN2O/c17-9-10-20-15(11-5-7-12(18)8-6-11)19-14-4-2-1-3-13(14)16(20)21/h1-8H,9-10H2
InChIKeyPXGBYQKAFSGWPX-UHFFFAOYSA-N
XLogP4.11
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.64
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethyl)-2-(4-chlorophenyl)quinazolin-4-one?
The IUPAC name of 3-(2-bromoethyl)-2-(4-chlorophenyl)quinazolin-4-one (CID 18315900) is 3-(2-bromoethyl)-2-(4-chlorophenyl)quinazolin-4-one.
What is the SMILES notation for 3-(2-bromoethyl)-2-(4-chlorophenyl)quinazolin-4-one?
The canonical SMILES for 3-(2-bromoethyl)-2-(4-chlorophenyl)quinazolin-4-one is O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCBr.
What is the InChIKey of 3-(2-bromoethyl)-2-(4-chlorophenyl)quinazolin-4-one?
The InChIKey is PXGBYQKAFSGWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClN2O/c17-9-10-20-15(11-5-7-12(18)8-6-11)19-14-4-2-1-3-13(14)16(20)21/h1-8H,9-10H2.
What are the key properties of 3-(2-bromoethyl)-2-(4-chlorophenyl)quinazolin-4-one?
3-(2-bromoethyl)-2-(4-chlorophenyl)quinazolin-4-one has a molecular weight of 363.64 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-2-(4-chlorophenyl)quinazolin-4-one is sourced from PubChem (CID 18315900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).