2-(bromomethyl)-1,3-benzoxazole-4-carboxylic acid

C9H6BrNO3 — CID 131032201

IUPAC2-(bromomethyl)-1,3-benzoxazole-4-carboxylic acid
SMILESO=C(O)c1cccc2oc(CBr)nc12
InChIInChI=1S/C9H6BrNO3/c10-4-7-11-8-5(9(12)13)2-1-3-6(8)14-7/h1-3H,4H2,(H,12,13)
InChIKeyFQAOJQYNHWAIDY-UHFFFAOYSA-N
MW256.06 g/mol
LogP2.42
Rot. Bonds2

About 2-(bromomethyl)-1,3-benzoxazole-4-carboxylic acid

2-(bromomethyl)-1,3-benzoxazole-4-carboxylic acid (PubChem CID 131032201) has the molecular formula C9H6BrNO3 and a molecular weight of 256.06 g/mol. Its IUPAC name is 2-(bromomethyl)-1,3-benzoxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(bromomethyl)-1,3-benzoxazole-4-carboxylic acid
PubChem CID131032201
Molecular FormulaC9H6BrNO3
Molecular Weight256.06 g/mol
Exact Mass254.95
IUPAC Name2-(bromomethyl)-1,3-benzoxazole-4-carboxylic acid
SMILESO=C(O)c1cccc2oc(CBr)nc12
InChIInChI=1S/C9H6BrNO3/c10-4-7-11-8-5(9(12)13)2-1-3-6(8)14-7/h1-3H,4H2,(H,12,13)
InChIKeyFQAOJQYNHWAIDY-UHFFFAOYSA-N
XLogP2.42
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.06
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(hydroxymethyl)-1,3-benzoxazole-4-carboxylic acid
CID 81346660
2-(chloromethyl)-1,3-benzoxazole-4-carboxylic acid
CID 118808925
2-(2,2,2-trifluoroethyl)-1,3-benzoxazole-4-carboxylic acid
CID 81345979
2-(3-phenylpropyl)-1,3-benzoxazole-4-carboxylic acid
CID 81339820
2-(cycloheptylmethyl)-1,3-benzoxazole-4-carboxylic acid
CID 114459427
2-[2-(4-chlorophenyl)ethyl]-1,3-benzoxazole-4-carboxylic acid
CID 58125356
2-bromo-1-(2-ethyl-1,3-benzoxazol-4-yl)ethanone
CID 131465085
2-(2-hydroxyphenyl)-1,3-benzoxazole-4-carboxylic acid
CID 135957253
2-(2,6-difluorophenyl)-1,3-benzoxazole-4-carboxylic acid
CID 10869520
2-[(1S)-1-hydroxyethyl]-1,3-benzoxazole-4-carboxylic acid
CID 81357922
2-butan-2-yl-1,3-benzoxazole-4-carboxylic acid
CID 81358885
2-(bromomethyl)-1,3-benzoxazole-4-carbonitrile
CID 130786873

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1,3-benzoxazole-4-carboxylic acid?
The IUPAC name of 2-(bromomethyl)-1,3-benzoxazole-4-carboxylic acid (CID 131032201) is 2-(bromomethyl)-1,3-benzoxazole-4-carboxylic acid.
What is the SMILES notation for 2-(bromomethyl)-1,3-benzoxazole-4-carboxylic acid?
The canonical SMILES for 2-(bromomethyl)-1,3-benzoxazole-4-carboxylic acid is O=C(O)c1cccc2oc(CBr)nc12.
What is the InChIKey of 2-(bromomethyl)-1,3-benzoxazole-4-carboxylic acid?
The InChIKey is FQAOJQYNHWAIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO3/c10-4-7-11-8-5(9(12)13)2-1-3-6(8)14-7/h1-3H,4H2,(H,12,13).
What are the key properties of 2-(bromomethyl)-1,3-benzoxazole-4-carboxylic acid?
2-(bromomethyl)-1,3-benzoxazole-4-carboxylic acid has a molecular weight of 256.06 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1,3-benzoxazole-4-carboxylic acid is sourced from PubChem (CID 131032201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).