3-oxo-1H-2,1-benzoxazole-7-carboxylic acid

C8H5NO4 — CID 105437801

IUPAC3-oxo-1H-2,1-benzoxazole-7-carboxylic acid
SMILESO=C(O)c1cccc2c(=O)o[nH]c12
InChIInChI=1S/C8H5NO4/c10-7(11)4-2-1-3-5-6(4)9-13-8(5)12/h1-3,9H,(H,10,11)
InChIKeySNXGZOBVHSDENO-UHFFFAOYSA-N
MW179.13 g/mol
LogP0.82
Rot. Bonds1

About 3-oxo-1H-2,1-benzoxazole-7-carboxylic acid

3-oxo-1H-2,1-benzoxazole-7-carboxylic acid (PubChem CID 105437801) has the molecular formula C8H5NO4 and a molecular weight of 179.13 g/mol. Its IUPAC name is 3-oxo-1H-2,1-benzoxazole-7-carboxylic acid.

Molecular Properties

Compound Name3-oxo-1H-2,1-benzoxazole-7-carboxylic acid
PubChem CID105437801
Molecular FormulaC8H5NO4
Molecular Weight179.13 g/mol
Exact Mass179.02
IUPAC Name3-oxo-1H-2,1-benzoxazole-7-carboxylic acid
SMILESO=C(O)c1cccc2c(=O)o[nH]c12
InChIInChI=1S/C8H5NO4/c10-7(11)4-2-1-3-5-6(4)9-13-8(5)12/h1-3,9H,(H,10,11)
InChIKeySNXGZOBVHSDENO-UHFFFAOYSA-N
XLogP0.82
TPSA83.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.13
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

cerium;tris(naphthalene-1,5-dicarboxylic acid)
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3-oxo-1-propan-2-yl-2,1-benzoxazole-7-carboxylic acid
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6-oxobenzo[c]chromene-7-carboxylic acid
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7,8-dichloro-9H-carbazole-1-carboxylic acid
CID 21399926
tris(naphthalene-1-carboxylic acid);phosphane
CID 172834804
7-bromo-9-oxo-10H-acridine-4-carboxylic acid
CID 627079
8-hydroxy-1-oxoisochromene-4-carboxylic acid
CID 5375809
1H-indole-7-carboxylic acid;hydrochloride
CID 67635723
3-(2-fluoropropan-2-yl)-1H-indole-7-carboxylic acid
CID 84686528
2-(9H-carbazole-1-carbonyl)benzoic acid
CID 54401477
phthalic acid;hydrobromide
CID 71236392

Frequently Asked Questions

What is the IUPAC name of 3-oxo-1H-2,1-benzoxazole-7-carboxylic acid?
The IUPAC name of 3-oxo-1H-2,1-benzoxazole-7-carboxylic acid (CID 105437801) is 3-oxo-1H-2,1-benzoxazole-7-carboxylic acid.
What is the SMILES notation for 3-oxo-1H-2,1-benzoxazole-7-carboxylic acid?
The canonical SMILES for 3-oxo-1H-2,1-benzoxazole-7-carboxylic acid is O=C(O)c1cccc2c(=O)o[nH]c12.
What is the InChIKey of 3-oxo-1H-2,1-benzoxazole-7-carboxylic acid?
The InChIKey is SNXGZOBVHSDENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO4/c10-7(11)4-2-1-3-5-6(4)9-13-8(5)12/h1-3,9H,(H,10,11).
What are the key properties of 3-oxo-1H-2,1-benzoxazole-7-carboxylic acid?
3-oxo-1H-2,1-benzoxazole-7-carboxylic acid has a molecular weight of 179.13 g/mol, XLogP of 0.82, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-1H-2,1-benzoxazole-7-carboxylic acid is sourced from PubChem (CID 105437801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).