5-chloro-1,3-benzoxazole-6-carboxylic acid

C8H4ClNO3 — CID 83880227

IUPAC5-chloro-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1cc2ocnc2cc1Cl
InChIInChI=1S/C8H4ClNO3/c9-5-2-6-7(13-3-10-6)1-4(5)8(11)12/h1-3H,(H,11,12)
InChIKeyUQQNNHOPGDRNKE-UHFFFAOYSA-N
MW197.58 g/mol
LogP2.18
Rot. Bonds1

About 5-chloro-1,3-benzoxazole-6-carboxylic acid

5-chloro-1,3-benzoxazole-6-carboxylic acid (PubChem CID 83880227) has the molecular formula C8H4ClNO3 and a molecular weight of 197.58 g/mol. Its IUPAC name is 5-chloro-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name5-chloro-1,3-benzoxazole-6-carboxylic acid
PubChem CID83880227
Molecular FormulaC8H4ClNO3
Molecular Weight197.58 g/mol
Exact Mass196.99
IUPAC Name5-chloro-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1cc2ocnc2cc1Cl
InChIInChI=1S/C8H4ClNO3/c9-5-2-6-7(13-3-10-6)1-4(5)8(11)12/h1-3H,(H,11,12)
InChIKeyUQQNNHOPGDRNKE-UHFFFAOYSA-N
XLogP2.18
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.58
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-6-fluoro-1,3-benzoxazole
CID 91514381
3-(5-chloro-1,3-benzoxazol-6-yl)-2-methylpropanoic acid
CID 83898553
1-(6-chloro-1,3-benzoxazol-5-yl)propan-2-one
CID 83884720
5-[[2-(1,3-benzoxazole-5-carbonyloxy)acetyl]amino]-2-chlorobenzoic acid
CID 23744341
6-hydroxy-1,3-benzoxazole-5-carboxamide
CID 174672800
6-azido-5-chloro-1,3-benzoxazole
CID 151821768
2-chloro-4,5-difluorobenzoic acid;hydrochloride
CID 67860765
6-chloro-1H-benzimidazole-5-carboxylic acid
CID 57429095
N-[4-(5-chloro-1,3-benzoxazol-6-yl)phenyl]-2,6-difluorobenzamide
CID 54596606
1,3-benzoxazol-6-ylcarbamic acid
CID 115170663
sodium;2,4-dichloro-5-fluorobenzoic acid;hydride
CID 174763775
4-(1,3-benzoxazol-6-ylmethyl)benzoic acid
CID 116927202

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 5-chloro-1,3-benzoxazole-6-carboxylic acid (CID 83880227) is 5-chloro-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 5-chloro-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 5-chloro-1,3-benzoxazole-6-carboxylic acid is O=C(O)c1cc2ocnc2cc1Cl.
What is the InChIKey of 5-chloro-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is UQQNNHOPGDRNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClNO3/c9-5-2-6-7(13-3-10-6)1-4(5)8(11)12/h1-3H,(H,11,12).
What are the key properties of 5-chloro-1,3-benzoxazole-6-carboxylic acid?
5-chloro-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 197.58 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 83880227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).