6-bromo-2-(4-methoxyphenyl)-3,1-benzoxazin-4-one

C15H10BrNO3 — CID 742622

IUPAC6-bromo-2-(4-methoxyphenyl)-3,1-benzoxazin-4-one
SMILESCOc1ccc(-c2nc3ccc(Br)cc3c(=O)o2)cc1
InChIInChI=1S/C15H10BrNO3/c1-19-11-5-2-9(3-6-11)14-17-13-7-4-10(16)8-12(13)15(18)20-14/h2-8H,1H3
InChIKeyNVSIRVIUZMDBCU-UHFFFAOYSA-N
MW332.15 g/mol
LogP3.63
Rot. Bonds2

About 6-bromo-2-(4-methoxyphenyl)-3,1-benzoxazin-4-one

6-bromo-2-(4-methoxyphenyl)-3,1-benzoxazin-4-one (PubChem CID 742622) has the molecular formula C15H10BrNO3 and a molecular weight of 332.15 g/mol. Its IUPAC name is 6-bromo-2-(4-methoxyphenyl)-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name6-bromo-2-(4-methoxyphenyl)-3,1-benzoxazin-4-one
PubChem CID742622
Molecular FormulaC15H10BrNO3
Molecular Weight332.15 g/mol
Exact Mass330.98
IUPAC Name6-bromo-2-(4-methoxyphenyl)-3,1-benzoxazin-4-one
SMILESCOc1ccc(-c2nc3ccc(Br)cc3c(=O)o2)cc1
InChIInChI=1S/C15H10BrNO3/c1-19-11-5-2-9(3-6-11)14-17-13-7-4-10(16)8-12(13)15(18)20-14/h2-8H,1H3
InChIKeyNVSIRVIUZMDBCU-UHFFFAOYSA-N
XLogP3.63
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.15
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(4-methoxyphenyl)-3,1-benzoxazin-4-one?
The IUPAC name of 6-bromo-2-(4-methoxyphenyl)-3,1-benzoxazin-4-one (CID 742622) is 6-bromo-2-(4-methoxyphenyl)-3,1-benzoxazin-4-one.
What is the SMILES notation for 6-bromo-2-(4-methoxyphenyl)-3,1-benzoxazin-4-one?
The canonical SMILES for 6-bromo-2-(4-methoxyphenyl)-3,1-benzoxazin-4-one is COc1ccc(-c2nc3ccc(Br)cc3c(=O)o2)cc1.
What is the InChIKey of 6-bromo-2-(4-methoxyphenyl)-3,1-benzoxazin-4-one?
The InChIKey is NVSIRVIUZMDBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrNO3/c1-19-11-5-2-9(3-6-11)14-17-13-7-4-10(16)8-12(13)15(18)20-14/h2-8H,1H3.
What are the key properties of 6-bromo-2-(4-methoxyphenyl)-3,1-benzoxazin-4-one?
6-bromo-2-(4-methoxyphenyl)-3,1-benzoxazin-4-one has a molecular weight of 332.15 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(4-methoxyphenyl)-3,1-benzoxazin-4-one is sourced from PubChem (CID 742622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).