6-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid

C10H10BrNO3 — CID 84641701

IUPAC6-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid
SMILESCN1c2cc(Br)ccc2OCC1C(=O)O
InChIInChI=1S/C10H10BrNO3/c1-12-7-4-6(11)2-3-9(7)15-5-8(12)10(13)14/h2-4,8H,5H2,1H3,(H,13,14)
InChIKeyUTKVFDVOPFYVFS-UHFFFAOYSA-N
MW272.10 g/mol
LogP1.73
Rot. Bonds1

About 6-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid

6-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid (PubChem CID 84641701) has the molecular formula C10H10BrNO3 and a molecular weight of 272.10 g/mol. Its IUPAC name is 6-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid
PubChem CID84641701
Molecular FormulaC10H10BrNO3
Molecular Weight272.10 g/mol
Exact Mass270.98
IUPAC Name6-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid
SMILESCN1c2cc(Br)ccc2OCC1C(=O)O
InChIInChI=1S/C10H10BrNO3/c1-12-7-4-6(11)2-3-9(7)15-5-8(12)10(13)14/h2-4,8H,5H2,1H3,(H,13,14)
InChIKeyUTKVFDVOPFYVFS-UHFFFAOYSA-N
XLogP1.73
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.10
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-bromo-3-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 116837335
7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid
CID 84621517
8-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid
CID 84641705
4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepine-3-carboxylic acid
CID 84623806
8-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid
CID 84621513
1-(5-bromo-2H-1,3-benzoxazol-3-yl)propan-2-one
CID 158037358
2-(5-bromo-2,3-dihydro-1-benzofuran-3-yl)propanoic acid
CID 83913657
(2R)-1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)piperidine-2-carboxylic acid
CID 120537417
3-[(4-bromophenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 115060250
3-(6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)propanoic acid
CID 84635818
1-(4-bromo-2-methylphenyl)-4-methyl-6-oxopiperazine-2-carboxylic acid
CID 84607580
4-(4-methyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl)morpholine-3-carboxylic acid
CID 167817659

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid?
The IUPAC name of 6-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid (CID 84641701) is 6-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid.
What is the SMILES notation for 6-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid?
The canonical SMILES for 6-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid is CN1c2cc(Br)ccc2OCC1C(=O)O.
What is the InChIKey of 6-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid?
The InChIKey is UTKVFDVOPFYVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO3/c1-12-7-4-6(11)2-3-9(7)15-5-8(12)10(13)14/h2-4,8H,5H2,1H3,(H,13,14).
What are the key properties of 6-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid?
6-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid has a molecular weight of 272.10 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid is sourced from PubChem (CID 84641701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).