2,1-benzoxazole-4-carboxylic acid

C8H5NO3 — CID 53422692

IUPAC2,1-benzoxazole-4-carboxylic acid
SMILESO=C(O)c1cccc2nocc12
InChIInChI=1S/C8H5NO3/c10-8(11)5-2-1-3-7-6(5)4-12-9-7/h1-4H,(H,10,11)
InChIKeyHIJLVDWRUSWHTO-UHFFFAOYSA-N
MW163.13 g/mol
LogP1.53
Rot. Bonds1

About 2,1-benzoxazole-4-carboxylic acid

2,1-benzoxazole-4-carboxylic acid (PubChem CID 53422692) has the molecular formula C8H5NO3 and a molecular weight of 163.13 g/mol. Its IUPAC name is 2,1-benzoxazole-4-carboxylic acid.

Molecular Properties

Compound Name2,1-benzoxazole-4-carboxylic acid
PubChem CID53422692
Molecular FormulaC8H5NO3
Molecular Weight163.13 g/mol
Exact Mass163.03
IUPAC Name2,1-benzoxazole-4-carboxylic acid
SMILESO=C(O)c1cccc2nocc12
InChIInChI=1S/C8H5NO3/c10-8(11)5-2-1-3-7-6(5)4-12-9-7/h1-4H,(H,10,11)
InChIKeyHIJLVDWRUSWHTO-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

cerium;tris(naphthalene-1,5-dicarboxylic acid)
CID 162353954
4-phenyl-2,1-benzoxazole
CID 14528185
2-bromoquinoline-5-carboxylic acid
CID 174440420
3-ethylquinoline-5-carboxylic acid
CID 119085659
3-(2,6-dimethylphenyl)-1,2-oxazole-4-carboxylic acid
CID 71035349
1,3-benzoxazole-7-carboxylic acid
CID 18355310
2,1-benzoxaborole-4-carboxylic acid
CID 155702430
2,1-benzoxazole;(E)-but-2-enedioic acid
CID 23368349
hydroxy(trimethyl)silane;phthalic acid
CID 175037657
tris(naphthalene-1-carboxylic acid);phosphane
CID 172834804
3-chloro-1,2-oxazole-4-carboxylic acid
CID 82417680
quinoline-5-carboxylic acid;2,2,2-trifluoroacetic acid
CID 69438515

Frequently Asked Questions

What is the IUPAC name of 2,1-benzoxazole-4-carboxylic acid?
The IUPAC name of 2,1-benzoxazole-4-carboxylic acid (CID 53422692) is 2,1-benzoxazole-4-carboxylic acid.
What is the SMILES notation for 2,1-benzoxazole-4-carboxylic acid?
The canonical SMILES for 2,1-benzoxazole-4-carboxylic acid is O=C(O)c1cccc2nocc12.
What is the InChIKey of 2,1-benzoxazole-4-carboxylic acid?
The InChIKey is HIJLVDWRUSWHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO3/c10-8(11)5-2-1-3-7-6(5)4-12-9-7/h1-4H,(H,10,11).
What are the key properties of 2,1-benzoxazole-4-carboxylic acid?
2,1-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 2,1-benzoxazole-4-carboxylic acid is sourced from PubChem (CID 53422692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).