8-bromo-3-oxo-4H-1,4-benzoxazine-6-carboxylic acid

C9H6BrNO4 — CID 68987662

IUPAC8-bromo-3-oxo-4H-1,4-benzoxazine-6-carboxylic acid
SMILESO=C1COc2c(Br)cc(C(=O)O)cc2N1
InChIInChI=1S/C9H6BrNO4/c10-5-1-4(9(13)14)2-6-8(5)15-3-7(12)11-6/h1-2H,3H2,(H,11,12)(H,13,14)
InChIKeyKWICMEKLLJBBHH-UHFFFAOYSA-N
MW272.05 g/mol
LogP1.48
Rot. Bonds1

About 8-bromo-3-oxo-4H-1,4-benzoxazine-6-carboxylic acid

8-bromo-3-oxo-4H-1,4-benzoxazine-6-carboxylic acid (PubChem CID 68987662) has the molecular formula C9H6BrNO4 and a molecular weight of 272.05 g/mol. Its IUPAC name is 8-bromo-3-oxo-4H-1,4-benzoxazine-6-carboxylic acid.

Molecular Properties

Compound Name8-bromo-3-oxo-4H-1,4-benzoxazine-6-carboxylic acid
PubChem CID68987662
Molecular FormulaC9H6BrNO4
Molecular Weight272.05 g/mol
Exact Mass270.95
IUPAC Name8-bromo-3-oxo-4H-1,4-benzoxazine-6-carboxylic acid
SMILESO=C1COc2c(Br)cc(C(=O)O)cc2N1
InChIInChI=1S/C9H6BrNO4/c10-5-1-4(9(13)14)2-6-8(5)15-3-7(12)11-6/h1-2H,3H2,(H,11,12)(H,13,14)
InChIKeyKWICMEKLLJBBHH-UHFFFAOYSA-N
XLogP1.48
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.05
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

8-bromo-6-tert-butyl-4H-1,4-benzoxazin-3-one
CID 50878735
6-amino-8-bromo-4H-1,4-benzoxazin-3-one
CID 82231984
8-bromo-6-piperazin-1-yl-4H-1,4-benzoxazin-3-one
CID 82234347
6-acetyl-8-tert-butyl-4H-1,4-benzoxazin-3-one
CID 22930196
6,8-dichloro-4H-1,4-benzoxazin-3-one
CID 50878739
6-bromo-7-(2,2-dimethylpropanoyl)-4H-1,4-benzoxazin-3-one
CID 43340794
6-(3-bromo-4-chlorobenzoyl)-4H-1,4-benzoxazin-3-one
CID 107998237
6-bromo-8-(2-chloroacetyl)-4H-1,4-benzoxazin-3-one
CID 82275390
7-bromo-1,3-benzodioxole-5-carboxylic acid
CID 4739141
3-(3-oxo-4H-1,4-benzoxazin-8-yl)-1H-pyrazole-5-carboxylic acid
CID 117401126
7-acetyl-6-bromo-4H-1,4-benzoxazin-3-one
CID 43152987
6-(2,4-dibromobenzoyl)-4H-1,4-benzoxazin-3-one
CID 107949715

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-oxo-4H-1,4-benzoxazine-6-carboxylic acid?
The IUPAC name of 8-bromo-3-oxo-4H-1,4-benzoxazine-6-carboxylic acid (CID 68987662) is 8-bromo-3-oxo-4H-1,4-benzoxazine-6-carboxylic acid.
What is the SMILES notation for 8-bromo-3-oxo-4H-1,4-benzoxazine-6-carboxylic acid?
The canonical SMILES for 8-bromo-3-oxo-4H-1,4-benzoxazine-6-carboxylic acid is O=C1COc2c(Br)cc(C(=O)O)cc2N1.
What is the InChIKey of 8-bromo-3-oxo-4H-1,4-benzoxazine-6-carboxylic acid?
The InChIKey is KWICMEKLLJBBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO4/c10-5-1-4(9(13)14)2-6-8(5)15-3-7(12)11-6/h1-2H,3H2,(H,11,12)(H,13,14).
What are the key properties of 8-bromo-3-oxo-4H-1,4-benzoxazine-6-carboxylic acid?
8-bromo-3-oxo-4H-1,4-benzoxazine-6-carboxylic acid has a molecular weight of 272.05 g/mol, XLogP of 1.48, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-oxo-4H-1,4-benzoxazine-6-carboxylic acid is sourced from PubChem (CID 68987662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).