1,3-benzoxazole-2-carboxylic acid

C8H5NO3 — CID 20563682

IUPAC1,3-benzoxazole-2-carboxylic acid
SMILESO=C(O)c1nc2ccccc2o1
InChIInChI=1S/C8H5NO3/c10-8(11)7-9-5-3-1-2-4-6(5)12-7/h1-4H,(H,10,11)
InChIKeyVKPJOERCBNIOLN-UHFFFAOYSA-N
MW163.13 g/mol
LogP1.53
Rot. Bonds1

About 1,3-benzoxazole-2-carboxylic acid

1,3-benzoxazole-2-carboxylic acid (PubChem CID 20563682) has the molecular formula C8H5NO3 and a molecular weight of 163.13 g/mol. Its IUPAC name is 1,3-benzoxazole-2-carboxylic acid.

Molecular Properties

Compound Name1,3-benzoxazole-2-carboxylic acid
PubChem CID20563682
Molecular FormulaC8H5NO3
Molecular Weight163.13 g/mol
Exact Mass163.03
IUPAC Name1,3-benzoxazole-2-carboxylic acid
SMILESO=C(O)c1nc2ccccc2o1
InChIInChI=1S/C8H5NO3/c10-8(11)7-9-5-3-1-2-4-6(5)12-7/h1-4H,(H,10,11)
InChIKeyVKPJOERCBNIOLN-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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Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazole-2-carboxylic acid?
The IUPAC name of 1,3-benzoxazole-2-carboxylic acid (CID 20563682) is 1,3-benzoxazole-2-carboxylic acid.
What is the SMILES notation for 1,3-benzoxazole-2-carboxylic acid?
The canonical SMILES for 1,3-benzoxazole-2-carboxylic acid is O=C(O)c1nc2ccccc2o1.
What is the InChIKey of 1,3-benzoxazole-2-carboxylic acid?
The InChIKey is VKPJOERCBNIOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO3/c10-8(11)7-9-5-3-1-2-4-6(5)12-7/h1-4H,(H,10,11).
What are the key properties of 1,3-benzoxazole-2-carboxylic acid?
1,3-benzoxazole-2-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 1,3-benzoxazole-2-carboxylic acid is sourced from PubChem (CID 20563682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).