2-(3-chloro-1,2-oxazol-5-yl)propanoic acid

C6H6ClNO3 — CID 70427851

IUPAC2-(3-chloro-1,2-oxazol-5-yl)propanoic acid
SMILESCC(C(=O)O)c1cc(Cl)no1
InChIInChI=1S/C6H6ClNO3/c1-3(6(9)10)4-2-5(7)8-11-4/h2-3H,1H3,(H,9,10)
InChIKeyVQVXJFWLQVBJHU-UHFFFAOYSA-N
MW175.57 g/mol
LogP1.52
Rot. Bonds2

About 2-(3-chloro-1,2-oxazol-5-yl)propanoic acid

2-(3-chloro-1,2-oxazol-5-yl)propanoic acid (PubChem CID 70427851) has the molecular formula C6H6ClNO3 and a molecular weight of 175.57 g/mol. Its IUPAC name is 2-(3-chloro-1,2-oxazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-(3-chloro-1,2-oxazol-5-yl)propanoic acid
PubChem CID70427851
Molecular FormulaC6H6ClNO3
Molecular Weight175.57 g/mol
Exact Mass175.00
IUPAC Name2-(3-chloro-1,2-oxazol-5-yl)propanoic acid
SMILESCC(C(=O)O)c1cc(Cl)no1
InChIInChI=1S/C6H6ClNO3/c1-3(6(9)10)4-2-5(7)8-11-4/h2-3H,1H3,(H,9,10)
InChIKeyVQVXJFWLQVBJHU-UHFFFAOYSA-N
XLogP1.52
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.57
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-1,2-oxazol-5-yl)propanoic acid?
The IUPAC name of 2-(3-chloro-1,2-oxazol-5-yl)propanoic acid (CID 70427851) is 2-(3-chloro-1,2-oxazol-5-yl)propanoic acid.
What is the SMILES notation for 2-(3-chloro-1,2-oxazol-5-yl)propanoic acid?
The canonical SMILES for 2-(3-chloro-1,2-oxazol-5-yl)propanoic acid is CC(C(=O)O)c1cc(Cl)no1.
What is the InChIKey of 2-(3-chloro-1,2-oxazol-5-yl)propanoic acid?
The InChIKey is VQVXJFWLQVBJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClNO3/c1-3(6(9)10)4-2-5(7)8-11-4/h2-3H,1H3,(H,9,10).
What are the key properties of 2-(3-chloro-1,2-oxazol-5-yl)propanoic acid?
2-(3-chloro-1,2-oxazol-5-yl)propanoic acid has a molecular weight of 175.57 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-1,2-oxazol-5-yl)propanoic acid is sourced from PubChem (CID 70427851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).