6-(1-bromoethyl)-7-chloro-5-fluoro-2-methyl-3H-quinazolin-4-one

C11H9BrClFN2O — CID 178097766

IUPAC6-(1-bromoethyl)-7-chloro-5-fluoro-2-methyl-3H-quinazolin-4-one
SMILESCc1nc2cc(Cl)c(C(C)Br)c(F)c2c(=O)[nH]1
InChIInChI=1S/C11H9BrClFN2O/c1-4(12)8-6(13)3-7-9(10(8)14)11(17)16-5(2)15-7/h3-4H,1-2H3,(H,15,16,17)
InChIKeyZKKLXYGOPTUKHP-UHFFFAOYSA-N
MW319.56 g/mol
LogP3.48
Rot. Bonds1

About 6-(1-bromoethyl)-7-chloro-5-fluoro-2-methyl-3H-quinazolin-4-one

6-(1-bromoethyl)-7-chloro-5-fluoro-2-methyl-3H-quinazolin-4-one (PubChem CID 178097766) has the molecular formula C11H9BrClFN2O and a molecular weight of 319.56 g/mol. Its IUPAC name is 6-(1-bromoethyl)-7-chloro-5-fluoro-2-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-(1-bromoethyl)-7-chloro-5-fluoro-2-methyl-3H-quinazolin-4-one
PubChem CID178097766
Molecular FormulaC11H9BrClFN2O
Molecular Weight319.56 g/mol
Exact Mass317.96
IUPAC Name6-(1-bromoethyl)-7-chloro-5-fluoro-2-methyl-3H-quinazolin-4-one
SMILESCc1nc2cc(Cl)c(C(C)Br)c(F)c2c(=O)[nH]1
InChIInChI=1S/C11H9BrClFN2O/c1-4(12)8-6(13)3-7-9(10(8)14)11(17)16-5(2)15-7/h3-4H,1-2H3,(H,15,16,17)
InChIKeyZKKLXYGOPTUKHP-UHFFFAOYSA-N
XLogP3.48
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.56
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 6-(1-bromoethyl)-7-chloro-5-fluoro-2-methyl-3H-quinazolin-4-one?
The IUPAC name of 6-(1-bromoethyl)-7-chloro-5-fluoro-2-methyl-3H-quinazolin-4-one (CID 178097766) is 6-(1-bromoethyl)-7-chloro-5-fluoro-2-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 6-(1-bromoethyl)-7-chloro-5-fluoro-2-methyl-3H-quinazolin-4-one?
The canonical SMILES for 6-(1-bromoethyl)-7-chloro-5-fluoro-2-methyl-3H-quinazolin-4-one is Cc1nc2cc(Cl)c(C(C)Br)c(F)c2c(=O)[nH]1.
What is the InChIKey of 6-(1-bromoethyl)-7-chloro-5-fluoro-2-methyl-3H-quinazolin-4-one?
The InChIKey is ZKKLXYGOPTUKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClFN2O/c1-4(12)8-6(13)3-7-9(10(8)14)11(17)16-5(2)15-7/h3-4H,1-2H3,(H,15,16,17).
What are the key properties of 6-(1-bromoethyl)-7-chloro-5-fluoro-2-methyl-3H-quinazolin-4-one?
6-(1-bromoethyl)-7-chloro-5-fluoro-2-methyl-3H-quinazolin-4-one has a molecular weight of 319.56 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-bromoethyl)-7-chloro-5-fluoro-2-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 178097766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).