8-bromo-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylic acid

C10H9BrFNO3 — CID 135369850

IUPAC8-bromo-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylic acid
SMILESCC1COc2c(Br)c(F)cc(C(=O)O)c2N1
InChIInChI=1S/C10H9BrFNO3/c1-4-3-16-9-7(11)6(12)2-5(10(14)15)8(9)13-4/h2,4,13H,3H2,1H3,(H,14,15)
InChIKeyFAOOFPLBSSHONA-UHFFFAOYSA-N
MW290.09 g/mol
LogP2.48
Rot. Bonds1

About 8-bromo-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylic acid

8-bromo-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylic acid (PubChem CID 135369850) has the molecular formula C10H9BrFNO3 and a molecular weight of 290.09 g/mol. Its IUPAC name is 8-bromo-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylic acid.

Molecular Properties

Compound Name8-bromo-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylic acid
PubChem CID135369850
Molecular FormulaC10H9BrFNO3
Molecular Weight290.09 g/mol
Exact Mass288.97
IUPAC Name8-bromo-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylic acid
SMILESCC1COc2c(Br)c(F)cc(C(=O)O)c2N1
InChIInChI=1S/C10H9BrFNO3/c1-4-3-16-9-7(11)6(12)2-5(10(14)15)8(9)13-4/h2,4,13H,3H2,1H3,(H,14,15)
InChIKeyFAOOFPLBSSHONA-UHFFFAOYSA-N
XLogP2.48
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.09
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-4-acetyl-8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylic acid
CID 135369732
(2R)-6-bromo-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 70384057
methyl 4-bromo-5-fluoro-2-methyl-2,3-dihydro-1H-indole-7-carboxylate
CID 135369836
methyl (3S)-4-acetyl-8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate
CID 140940826
5-chloro-7-fluoro-3-methyl-8-piperazin-1-yl-3,4-dihydro-2H-1,4-benzoxazine
CID 162345509
2-bromo-5-cyclopropyl-3-fluorobenzoic acid
CID 58415836
methyl (3S)-8-bromo-7-fluoro-4-(3-methoxy-3-oxopropanoyl)-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate
CID 140940850
(3S)-7,8-difluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine;sulfuric acid
CID 169438417
3-bromo-2,4,5-trifluorobenzoic acid
CID 2783246
4,5-difluoro-2-[(3-methylcyclopentyl)methylcarbamoyl]benzoic acid
CID 107411339
5-fluoro-4-isocyano-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-7-carboxylic acid
CID 171417597
4-bromo-3-fluoro-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid
CID 130362929

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylic acid?
The IUPAC name of 8-bromo-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylic acid (CID 135369850) is 8-bromo-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylic acid.
What is the SMILES notation for 8-bromo-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylic acid?
The canonical SMILES for 8-bromo-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylic acid is CC1COc2c(Br)c(F)cc(C(=O)O)c2N1.
What is the InChIKey of 8-bromo-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylic acid?
The InChIKey is FAOOFPLBSSHONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFNO3/c1-4-3-16-9-7(11)6(12)2-5(10(14)15)8(9)13-4/h2,4,13H,3H2,1H3,(H,14,15).
What are the key properties of 8-bromo-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylic acid?
8-bromo-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylic acid has a molecular weight of 290.09 g/mol, XLogP of 2.48, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylic acid is sourced from PubChem (CID 135369850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).