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

C9H7NO4 — CID 81346660

IUPAC2-(hydroxymethyl)-1,3-benzoxazole-4-carboxylic acid
SMILESO=C(O)c1cccc2oc(CO)nc12
InChIInChI=1S/C9H7NO4/c11-4-7-10-8-5(9(12)13)2-1-3-6(8)14-7/h1-3,11H,4H2,(H,12,13)
InChIKeyKAFZSAIFTDEUTA-UHFFFAOYSA-N
MW193.16 g/mol
LogP1.02
Rot. Bonds2

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

2-(hydroxymethyl)-1,3-benzoxazole-4-carboxylic acid (PubChem CID 81346660) has the molecular formula C9H7NO4 and a molecular weight of 193.16 g/mol. Its IUPAC name is 2-(hydroxymethyl)-1,3-benzoxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)-1,3-benzoxazole-4-carboxylic acid
PubChem CID81346660
Molecular FormulaC9H7NO4
Molecular Weight193.16 g/mol
Exact Mass193.04
IUPAC Name2-(hydroxymethyl)-1,3-benzoxazole-4-carboxylic acid
SMILESO=C(O)c1cccc2oc(CO)nc12
InChIInChI=1S/C9H7NO4/c11-4-7-10-8-5(9(12)13)2-1-3-6(8)14-7/h1-3,11H,4H2,(H,12,13)
InChIKeyKAFZSAIFTDEUTA-UHFFFAOYSA-N
XLogP1.02
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(hydroxymethyl)-1,3-benzoxazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(chloromethyl)-1,3-benzoxazole-4-carboxylic acid
CID 118808925
2-(bromomethyl)-1,3-benzoxazole-4-carboxylic acid
CID 131032201
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-butan-2-yl-1,3-benzoxazole-4-carboxylic acid
CID 81358885
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-(3-iodophenyl)-1,3-benzoxazole-4-carboxylic acid
CID 81345889
methyl 2-ethyl-1,3-benzoxazole-4-carboxylate
CID 59625681

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-1,3-benzoxazole-4-carboxylic acid?
The IUPAC name of 2-(hydroxymethyl)-1,3-benzoxazole-4-carboxylic acid (CID 81346660) is 2-(hydroxymethyl)-1,3-benzoxazole-4-carboxylic acid.
What is the SMILES notation for 2-(hydroxymethyl)-1,3-benzoxazole-4-carboxylic acid?
The canonical SMILES for 2-(hydroxymethyl)-1,3-benzoxazole-4-carboxylic acid is O=C(O)c1cccc2oc(CO)nc12.
What is the InChIKey of 2-(hydroxymethyl)-1,3-benzoxazole-4-carboxylic acid?
The InChIKey is KAFZSAIFTDEUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO4/c11-4-7-10-8-5(9(12)13)2-1-3-6(8)14-7/h1-3,11H,4H2,(H,12,13).
What are the key properties of 2-(hydroxymethyl)-1,3-benzoxazole-4-carboxylic acid?
2-(hydroxymethyl)-1,3-benzoxazole-4-carboxylic acid has a molecular weight of 193.16 g/mol, XLogP of 1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-1,3-benzoxazole-4-carboxylic acid is sourced from PubChem (CID 81346660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).