3-chloro-1,2-oxazole-4-carboxylic acid

C4H2ClNO3 — CID 82417680

IUPAC3-chloro-1,2-oxazole-4-carboxylic acid
SMILESO=C(O)c1conc1Cl
InChIInChI=1S/C4H2ClNO3/c5-3-2(4(7)8)1-9-6-3/h1H,(H,7,8)
InChIKeyAJNVBSBDIFOHKL-UHFFFAOYSA-N
MW147.52 g/mol
LogP1.03
Rot. Bonds1

About 3-chloro-1,2-oxazole-4-carboxylic acid

3-chloro-1,2-oxazole-4-carboxylic acid (PubChem CID 82417680) has the molecular formula C4H2ClNO3 and a molecular weight of 147.52 g/mol. Its IUPAC name is 3-chloro-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-chloro-1,2-oxazole-4-carboxylic acid
PubChem CID82417680
Molecular FormulaC4H2ClNO3
Molecular Weight147.52 g/mol
Exact Mass146.97
IUPAC Name3-chloro-1,2-oxazole-4-carboxylic acid
SMILESO=C(O)c1conc1Cl
InChIInChI=1S/C4H2ClNO3/c5-3-2(4(7)8)1-9-6-3/h1H,(H,7,8)
InChIKeyAJNVBSBDIFOHKL-UHFFFAOYSA-N
XLogP1.03
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.52
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxy-1,2-oxazole-4-carboxylic acid
CID 24860323
4-chloro-1,2-oxazole-3-carboxylic acid
CID 18756294
3-(1,1-difluoroethyl)-1,2-oxazole-4-carboxylic acid
CID 154984070
3-(2,6-dimethylphenyl)-1,2-oxazole-4-carboxylic acid
CID 71035349
3-(2,4,6-trimethylphenyl)-1,2-oxazole-4-carboxylic acid
CID 11535962
2,1-benzoxazole-4-carboxylic acid
CID 53422692
[1,2]oxazolo[3,4-b]pyridine-5-carboxylic acid
CID 84651760
3-(4-propan-2-ylcyclohexyl)-1,2-oxazole-4-carboxylic acid
CID 125426240
3-(4,4-dimethylcyclohexyl)-1,2-oxazole-4-carboxylic acid
CID 125425911
4-chloro-1H-pyrrole-3-carboxylic acid
CID 82417743
3-piperidin-2-yl-1,2-oxazole-4-carboxylic acid
CID 102537895
3-[(4-methoxyphenyl)methyl]-1,2-oxazole-4-carboxylic acid
CID 91211734

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-chloro-1,2-oxazole-4-carboxylic acid (CID 82417680) is 3-chloro-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-chloro-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-chloro-1,2-oxazole-4-carboxylic acid is O=C(O)c1conc1Cl.
What is the InChIKey of 3-chloro-1,2-oxazole-4-carboxylic acid?
The InChIKey is AJNVBSBDIFOHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2ClNO3/c5-3-2(4(7)8)1-9-6-3/h1H,(H,7,8).
What are the key properties of 3-chloro-1,2-oxazole-4-carboxylic acid?
3-chloro-1,2-oxazole-4-carboxylic acid has a molecular weight of 147.52 g/mol, XLogP of 1.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 82417680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).