4-[bromo-(2-chlorophenyl)methyl]-3-methyloxazin-6-one

C12H9BrClNO2 — CID 10734069

IUPAC4-[bromo-(2-chlorophenyl)methyl]-3-methyloxazin-6-one
SMILESCc1noc(=O)cc1C(Br)c1ccccc1Cl
InChIInChI=1S/C12H9BrClNO2/c1-7-9(6-11(16)17-15-7)12(13)8-4-2-3-5-10(8)14/h2-6,12H,1H3
InChIKeyRVSOGVYWULFNCZ-UHFFFAOYSA-N
MW314.57 g/mol
LogP3.48
Rot. Bonds2

About 4-[bromo-(2-chlorophenyl)methyl]-3-methyloxazin-6-one

4-[bromo-(2-chlorophenyl)methyl]-3-methyloxazin-6-one (PubChem CID 10734069) has the molecular formula C12H9BrClNO2 and a molecular weight of 314.57 g/mol. Its IUPAC name is 4-[bromo-(2-chlorophenyl)methyl]-3-methyloxazin-6-one.

Molecular Properties

Compound Name4-[bromo-(2-chlorophenyl)methyl]-3-methyloxazin-6-one
PubChem CID10734069
Molecular FormulaC12H9BrClNO2
Molecular Weight314.57 g/mol
Exact Mass312.95
IUPAC Name4-[bromo-(2-chlorophenyl)methyl]-3-methyloxazin-6-one
SMILESCc1noc(=O)cc1C(Br)c1ccccc1Cl
InChIInChI=1S/C12H9BrClNO2/c1-7-9(6-11(16)17-15-7)12(13)8-4-2-3-5-10(8)14/h2-6,12H,1H3
InChIKeyRVSOGVYWULFNCZ-UHFFFAOYSA-N
XLogP3.48
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.57
LogP ≤ 53.48
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 4-[bromo-(2-chlorophenyl)methyl]-3-methyloxazin-6-one?
The IUPAC name of 4-[bromo-(2-chlorophenyl)methyl]-3-methyloxazin-6-one (CID 10734069) is 4-[bromo-(2-chlorophenyl)methyl]-3-methyloxazin-6-one.
What is the SMILES notation for 4-[bromo-(2-chlorophenyl)methyl]-3-methyloxazin-6-one?
The canonical SMILES for 4-[bromo-(2-chlorophenyl)methyl]-3-methyloxazin-6-one is Cc1noc(=O)cc1C(Br)c1ccccc1Cl.
What is the InChIKey of 4-[bromo-(2-chlorophenyl)methyl]-3-methyloxazin-6-one?
The InChIKey is RVSOGVYWULFNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClNO2/c1-7-9(6-11(16)17-15-7)12(13)8-4-2-3-5-10(8)14/h2-6,12H,1H3.
What are the key properties of 4-[bromo-(2-chlorophenyl)methyl]-3-methyloxazin-6-one?
4-[bromo-(2-chlorophenyl)methyl]-3-methyloxazin-6-one has a molecular weight of 314.57 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo-(2-chlorophenyl)methyl]-3-methyloxazin-6-one is sourced from PubChem (CID 10734069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).