6-(3-bromo-4-chlorobenzoyl)-4H-1,4-benzoxazin-3-one

C15H9BrClNO3 — CID 107998237

IUPAC6-(3-bromo-4-chlorobenzoyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)c3ccc(Cl)c(Br)c3)cc2N1
InChIInChI=1S/C15H9BrClNO3/c16-10-5-8(1-3-11(10)17)15(20)9-2-4-13-12(6-9)18-14(19)7-21-13/h1-6H,7H2,(H,18,19)
InChIKeyYLVNYUZKHSQETB-UHFFFAOYSA-N
MW366.60 g/mol
LogP3.66
Rot. Bonds2

About 6-(3-bromo-4-chlorobenzoyl)-4H-1,4-benzoxazin-3-one

6-(3-bromo-4-chlorobenzoyl)-4H-1,4-benzoxazin-3-one (PubChem CID 107998237) has the molecular formula C15H9BrClNO3 and a molecular weight of 366.60 g/mol. Its IUPAC name is 6-(3-bromo-4-chlorobenzoyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(3-bromo-4-chlorobenzoyl)-4H-1,4-benzoxazin-3-one
PubChem CID107998237
Molecular FormulaC15H9BrClNO3
Molecular Weight366.60 g/mol
Exact Mass364.95
IUPAC Name6-(3-bromo-4-chlorobenzoyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)c3ccc(Cl)c(Br)c3)cc2N1
InChIInChI=1S/C15H9BrClNO3/c16-10-5-8(1-3-11(10)17)15(20)9-2-4-13-12(6-9)18-14(19)7-21-13/h1-6H,7H2,(H,18,19)
InChIKeyYLVNYUZKHSQETB-UHFFFAOYSA-N
XLogP3.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.60
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(5-bromothiophene-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 114021023
6-(2,4-dibromobenzoyl)-4H-1,4-benzoxazin-3-one
CID 107949715
6-(3,5-difluorobenzoyl)-4H-1,4-benzoxazin-3-one
CID 43339523
6-(2,2-dichloroacetyl)-4H-1,4-benzoxazin-3-one
CID 116827168
6-(3-methylbenzoyl)-4H-1,4-benzoxazin-3-one
CID 43161468
6-(2-bromo-2-chloroacetyl)-4H-1,4-benzoxazin-3-one
CID 116863892
7-(4-chlorobenzoyl)-4H-1,4-benzoxazin-3-one
CID 3087782
6-(3-methoxybenzoyl)-4H-1,4-benzoxazin-3-one
CID 43339539
6-(3-bromopropanoyl)-4H-1,4-benzoxazin-3-one
CID 82136356
N-(2-bromophenyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 110763814
6-(2-aminoacetyl)-4H-1,4-benzoxazin-3-one
CID 68979581
6-(2-methylfuran-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 43463267

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromo-4-chlorobenzoyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(3-bromo-4-chlorobenzoyl)-4H-1,4-benzoxazin-3-one (CID 107998237) is 6-(3-bromo-4-chlorobenzoyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(3-bromo-4-chlorobenzoyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(3-bromo-4-chlorobenzoyl)-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(=O)c3ccc(Cl)c(Br)c3)cc2N1.
What is the InChIKey of 6-(3-bromo-4-chlorobenzoyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is YLVNYUZKHSQETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrClNO3/c16-10-5-8(1-3-11(10)17)15(20)9-2-4-13-12(6-9)18-14(19)7-21-13/h1-6H,7H2,(H,18,19).
What are the key properties of 6-(3-bromo-4-chlorobenzoyl)-4H-1,4-benzoxazin-3-one?
6-(3-bromo-4-chlorobenzoyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 366.60 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromo-4-chlorobenzoyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 107998237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).