1,2-benzoxazole-4-carboxylic acid

C8H5NO3 — CID 83815772

IUPAC1,2-benzoxazole-4-carboxylic acid
SMILESO=C(O)c1cccc2oncc12
InChIInChI=1S/C8H5NO3/c10-8(11)5-2-1-3-7-6(5)4-9-12-7/h1-4H,(H,10,11)
InChIKeyBUFZSDFKWICTCW-UHFFFAOYSA-N
MW163.13 g/mol
LogP1.53
Rot. Bonds1

About 1,2-benzoxazole-4-carboxylic acid

1,2-benzoxazole-4-carboxylic acid (PubChem CID 83815772) has the molecular formula C8H5NO3 and a molecular weight of 163.13 g/mol. Its IUPAC name is 1,2-benzoxazole-4-carboxylic acid.

Molecular Properties

Compound Name1,2-benzoxazole-4-carboxylic acid
PubChem CID83815772
Molecular FormulaC8H5NO3
Molecular Weight163.13 g/mol
Exact Mass163.03
IUPAC Name1,2-benzoxazole-4-carboxylic acid
SMILESO=C(O)c1cccc2oncc12
InChIInChI=1S/C8H5NO3/c10-8(11)5-2-1-3-7-6(5)4-9-12-7/h1-4H,(H,10,11)
InChIKeyBUFZSDFKWICTCW-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

1,2-Benzisoxazole
CID 71073
1,2-Benzoxazole-3-carboxylic acid
CID 2735445
1,2-Benzoxazol-7-ol
CID 21469959
1,2-Benzoxazol-5-ol
CID 18517305
1,2-Benzoxazole-6-carboxylic acid
CID 21657582
1,2-Benzoxazole-7-carboxylic acid
CID 54238939
4-Prop-2-enyl-2-(7-prop-2-enyl-1,2-benzoxazol-5-yl)phenol
CID 155528105
5H-Naphtho[1,8-cd]isoxazol-5-one
CID 363037
Benzo[g][1,2]benzoxazole
CID 11030249
Naphtho[1,2-d]isoxazole
CID 15132611
Benz-isoxazole acetic acid
CID 22229327
benzisoxazole-N-oxide
CID 54492154

Frequently Asked Questions

What is the IUPAC name of 1,2-benzoxazole-4-carboxylic acid?
The IUPAC name of 1,2-benzoxazole-4-carboxylic acid (CID 83815772) is 1,2-benzoxazole-4-carboxylic acid.
What is the SMILES notation for 1,2-benzoxazole-4-carboxylic acid?
The canonical SMILES for 1,2-benzoxazole-4-carboxylic acid is O=C(O)c1cccc2oncc12.
What is the InChIKey of 1,2-benzoxazole-4-carboxylic acid?
The InChIKey is BUFZSDFKWICTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO3/c10-8(11)5-2-1-3-7-6(5)4-9-12-7/h1-4H,(H,10,11).
What are the key properties of 1,2-benzoxazole-4-carboxylic acid?
1,2-benzoxazole-4-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-4-carboxylic acid is sourced from PubChem (CID 83815772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).