7-bromo-2-methyl-1,3-benzoxazole-5-carboxylic acid

C9H6BrNO3 — CID 83901167

IUPAC7-bromo-2-methyl-1,3-benzoxazole-5-carboxylic acid
SMILESCc1nc2cc(C(=O)O)cc(Br)c2o1
InChIInChI=1S/C9H6BrNO3/c1-4-11-7-3-5(9(12)13)2-6(10)8(7)14-4/h2-3H,1H3,(H,12,13)
InChIKeyWWBFCZQNTBKTTH-UHFFFAOYSA-N
MW256.06 g/mol
LogP2.60
Rot. Bonds1

About 7-bromo-2-methyl-1,3-benzoxazole-5-carboxylic acid

7-bromo-2-methyl-1,3-benzoxazole-5-carboxylic acid (PubChem CID 83901167) has the molecular formula C9H6BrNO3 and a molecular weight of 256.06 g/mol. Its IUPAC name is 7-bromo-2-methyl-1,3-benzoxazole-5-carboxylic acid.

Molecular Properties

Compound Name7-bromo-2-methyl-1,3-benzoxazole-5-carboxylic acid
PubChem CID83901167
Molecular FormulaC9H6BrNO3
Molecular Weight256.06 g/mol
Exact Mass254.95
IUPAC Name7-bromo-2-methyl-1,3-benzoxazole-5-carboxylic acid
SMILESCc1nc2cc(C(=O)O)cc(Br)c2o1
InChIInChI=1S/C9H6BrNO3/c1-4-11-7-3-5(9(12)13)2-6(10)8(7)14-4/h2-3H,1H3,(H,12,13)
InChIKeyWWBFCZQNTBKTTH-UHFFFAOYSA-N
XLogP2.60
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.06
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-methyl-1,3-benzoxazole-5-carboxylic acid?
The IUPAC name of 7-bromo-2-methyl-1,3-benzoxazole-5-carboxylic acid (CID 83901167) is 7-bromo-2-methyl-1,3-benzoxazole-5-carboxylic acid.
What is the SMILES notation for 7-bromo-2-methyl-1,3-benzoxazole-5-carboxylic acid?
The canonical SMILES for 7-bromo-2-methyl-1,3-benzoxazole-5-carboxylic acid is Cc1nc2cc(C(=O)O)cc(Br)c2o1.
What is the InChIKey of 7-bromo-2-methyl-1,3-benzoxazole-5-carboxylic acid?
The InChIKey is WWBFCZQNTBKTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO3/c1-4-11-7-3-5(9(12)13)2-6(10)8(7)14-4/h2-3H,1H3,(H,12,13).
What are the key properties of 7-bromo-2-methyl-1,3-benzoxazole-5-carboxylic acid?
7-bromo-2-methyl-1,3-benzoxazole-5-carboxylic acid has a molecular weight of 256.06 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-methyl-1,3-benzoxazole-5-carboxylic acid is sourced from PubChem (CID 83901167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).