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

C10H10BrNO3 — CID 84641705

IUPAC8-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid
SMILESCN1c2cccc(Br)c2OCC1C(=O)O
InChIInChI=1S/C10H10BrNO3/c1-12-7-4-2-3-6(11)9(7)15-5-8(12)10(13)14/h2-4,8H,5H2,1H3,(H,13,14)
InChIKeyVLJGSAUYJRZBJD-UHFFFAOYSA-N
MW272.10 g/mol
LogP1.73
Rot. Bonds1

About 8-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid

8-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid (PubChem CID 84641705) has the molecular formula C10H10BrNO3 and a molecular weight of 272.10 g/mol. Its IUPAC name is 8-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid.

Molecular Properties

Compound Name8-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid
PubChem CID84641705
Molecular FormulaC10H10BrNO3
Molecular Weight272.10 g/mol
Exact Mass270.98
IUPAC Name8-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid
SMILESCN1c2cccc(Br)c2OCC1C(=O)O
InChIInChI=1S/C10H10BrNO3/c1-12-7-4-2-3-6(11)9(7)15-5-8(12)10(13)14/h2-4,8H,5H2,1H3,(H,13,14)
InChIKeyVLJGSAUYJRZBJD-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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Frequently Asked Questions

What is the IUPAC name of 8-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid?
The IUPAC name of 8-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid (CID 84641705) is 8-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid.
What is the SMILES notation for 8-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid?
The canonical SMILES for 8-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid is CN1c2cccc(Br)c2OCC1C(=O)O.
What is the InChIKey of 8-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid?
The InChIKey is VLJGSAUYJRZBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO3/c1-12-7-4-2-3-6(11)9(7)15-5-8(12)10(13)14/h2-4,8H,5H2,1H3,(H,13,14).
What are the key properties of 8-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid?
8-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 8-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid is sourced from PubChem (CID 84641705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).