1,2-benzoxazole-3-carboxylic acid

C8H5NO3 — CID 2735445

IUPAC1,2-benzoxazole-3-carboxylic acid
SMILESO=C(O)c1noc2ccccc12
InChIInChI=1S/C8H5NO3/c10-8(11)7-5-3-1-2-4-6(5)12-9-7/h1-4H,(H,10,11)
InChIKeyVPYXATIIMHQAPR-UHFFFAOYSA-N
MW163.13 g/mol
LogP1.53
Rot. Bonds1

About 1,2-benzoxazole-3-carboxylic acid

1,2-benzoxazole-3-carboxylic acid (PubChem CID 2735445) has the molecular formula C8H5NO3 and a molecular weight of 163.13 g/mol. Its IUPAC name is 1,2-benzoxazole-3-carboxylic acid.

Molecular Properties

Compound Name1,2-benzoxazole-3-carboxylic acid
PubChem CID2735445
Molecular FormulaC8H5NO3
Molecular Weight163.13 g/mol
Exact Mass163.03
IUPAC Name1,2-benzoxazole-3-carboxylic acid
SMILESO=C(O)c1noc2ccccc12
InChIInChI=1S/C8H5NO3/c10-8(11)7-5-3-1-2-4-6(5)12-9-7/h1-4H,(H,10,11)
InChIKeyVPYXATIIMHQAPR-UHFFFAOYSA-N
XLogP1.53
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.13
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-Phenyl-3-isoxazolecarboxylic acid
CID 151916
5-(4-Fluorophenyl)-1,2-oxazole-3-carboxylic acid
CID 1096392
3-Methyl-1,2-benzoxazole
CID 4068104
3-(4-Hydroxy-phenyl)-benzo[d]isoxazol-5-ol
CID 135474625
5-(4-Hydroxyphenyl)isoxazole-3-carboxylic acid
CID 1090983
2-(1,2-Benzoxazol-3-yl)acetic acid
CID 301729
2-(7-Methyl-1,2-benzoxazol-3-yl)acetic acid
CID 1235415
5-(4-Methylphenyl)isoxazole-3-carboxylic acid
CID 973883
1,2-Benzisoxazole-7-acetic acid, 3-(p-chlorophenyl)-
CID 3043972
Anthroxanic acid
CID 258162
5-(4-Nitrophenyl)-3-isoxazolecarboxylic acid
CID 2771351
5-(3,4-Difluorophenyl)-1,2-oxazole-3-carboxylic acid
CID 33679719

Frequently Asked Questions

What is the IUPAC name of 1,2-benzoxazole-3-carboxylic acid?
The IUPAC name of 1,2-benzoxazole-3-carboxylic acid (CID 2735445) is 1,2-benzoxazole-3-carboxylic acid.
What is the SMILES notation for 1,2-benzoxazole-3-carboxylic acid?
The canonical SMILES for 1,2-benzoxazole-3-carboxylic acid is O=C(O)c1noc2ccccc12.
What is the InChIKey of 1,2-benzoxazole-3-carboxylic acid?
The InChIKey is VPYXATIIMHQAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO3/c10-8(11)7-5-3-1-2-4-6(5)12-9-7/h1-4H,(H,10,11).
What are the key properties of 1,2-benzoxazole-3-carboxylic acid?
1,2-benzoxazole-3-carboxylic acid has a molecular weight of 163.13 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-benzoxazole-3-carboxylic acid is sourced from PubChem (CID 2735445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).