6-(2,4-dibromobenzoyl)-4H-1,4-benzoxazin-3-one

C15H9Br2NO3 — CID 107949715

IUPAC6-(2,4-dibromobenzoyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)c3ccc(Br)cc3Br)cc2N1
InChIInChI=1S/C15H9Br2NO3/c16-9-2-3-10(11(17)6-9)15(20)8-1-4-13-12(5-8)18-14(19)7-21-13/h1-6H,7H2,(H,18,19)
InChIKeyAXHGLHOWMCCGBZ-UHFFFAOYSA-N
MW411.05 g/mol
LogP3.77
Rot. Bonds2

About 6-(2,4-dibromobenzoyl)-4H-1,4-benzoxazin-3-one

6-(2,4-dibromobenzoyl)-4H-1,4-benzoxazin-3-one (PubChem CID 107949715) has the molecular formula C15H9Br2NO3 and a molecular weight of 411.05 g/mol. Its IUPAC name is 6-(2,4-dibromobenzoyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2,4-dibromobenzoyl)-4H-1,4-benzoxazin-3-one
PubChem CID107949715
Molecular FormulaC15H9Br2NO3
Molecular Weight411.05 g/mol
Exact Mass408.89
IUPAC Name6-(2,4-dibromobenzoyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)c3ccc(Br)cc3Br)cc2N1
InChIInChI=1S/C15H9Br2NO3/c16-9-2-3-10(11(17)6-9)15(20)8-1-4-13-12(5-8)18-14(19)7-21-13/h1-6H,7H2,(H,18,19)
InChIKeyAXHGLHOWMCCGBZ-UHFFFAOYSA-N
XLogP3.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.05
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(3-bromo-4-chlorobenzoyl)-4H-1,4-benzoxazin-3-one
CID 107998237
6-(2-methylfuran-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 43463267
6-(5-bromothiophene-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 114021023
6-(3,5-difluorobenzoyl)-4H-1,4-benzoxazin-3-one
CID 43339523
6-(2,2-dichloroacetyl)-4H-1,4-benzoxazin-3-one
CID 116827168
N-(4-bromo-2-fluorophenyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 17394634
6-(3-methylbenzoyl)-4H-1,4-benzoxazin-3-one
CID 43161468
(2,4-dibromophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 107944745
6-(3-bromopropanoyl)-4H-1,4-benzoxazin-3-one
CID 82136356
6-(2-bromo-2-chloroacetyl)-4H-1,4-benzoxazin-3-one
CID 116863892
N-(2-bromophenyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 110763814
6-(2-aminoacetyl)-4H-1,4-benzoxazin-3-one
CID 68979581

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dibromobenzoyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2,4-dibromobenzoyl)-4H-1,4-benzoxazin-3-one (CID 107949715) is 6-(2,4-dibromobenzoyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2,4-dibromobenzoyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2,4-dibromobenzoyl)-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(=O)c3ccc(Br)cc3Br)cc2N1.
What is the InChIKey of 6-(2,4-dibromobenzoyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is AXHGLHOWMCCGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Br2NO3/c16-9-2-3-10(11(17)6-9)15(20)8-1-4-13-12(5-8)18-14(19)7-21-13/h1-6H,7H2,(H,18,19).
What are the key properties of 6-(2,4-dibromobenzoyl)-4H-1,4-benzoxazin-3-one?
6-(2,4-dibromobenzoyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 411.05 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dibromobenzoyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 107949715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).