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

C11H8ClNO3 — CID 96593319

IUPAC5-benzyl-4-chloro-1,3-oxazole-2-carboxylic acid
SMILESO=C(O)c1nc(Cl)c(Cc2ccccc2)o1
InChIInChI=1S/C11H8ClNO3/c12-9-8(16-10(13-9)11(14)15)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,14,15)
InChIKeyAWQAVCSAQBXGFA-UHFFFAOYSA-N
MW237.64 g/mol
LogP2.62
Rot. Bonds3

About 5-benzyl-4-chloro-1,3-oxazole-2-carboxylic acid

5-benzyl-4-chloro-1,3-oxazole-2-carboxylic acid (PubChem CID 96593319) has the molecular formula C11H8ClNO3 and a molecular weight of 237.64 g/mol. Its IUPAC name is 5-benzyl-4-chloro-1,3-oxazole-2-carboxylic acid.

Molecular Properties

Compound Name5-benzyl-4-chloro-1,3-oxazole-2-carboxylic acid
PubChem CID96593319
Molecular FormulaC11H8ClNO3
Molecular Weight237.64 g/mol
Exact Mass237.02
IUPAC Name5-benzyl-4-chloro-1,3-oxazole-2-carboxylic acid
SMILESO=C(O)c1nc(Cl)c(Cc2ccccc2)o1
InChIInChI=1S/C11H8ClNO3/c12-9-8(16-10(13-9)11(14)15)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,14,15)
InChIKeyAWQAVCSAQBXGFA-UHFFFAOYSA-N
XLogP2.62
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.64
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-chloro-1,3-oxazole-2-carboxylic acid?
The IUPAC name of 5-benzyl-4-chloro-1,3-oxazole-2-carboxylic acid (CID 96593319) is 5-benzyl-4-chloro-1,3-oxazole-2-carboxylic acid.
What is the SMILES notation for 5-benzyl-4-chloro-1,3-oxazole-2-carboxylic acid?
The canonical SMILES for 5-benzyl-4-chloro-1,3-oxazole-2-carboxylic acid is O=C(O)c1nc(Cl)c(Cc2ccccc2)o1.
What is the InChIKey of 5-benzyl-4-chloro-1,3-oxazole-2-carboxylic acid?
The InChIKey is AWQAVCSAQBXGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO3/c12-9-8(16-10(13-9)11(14)15)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,14,15).
What are the key properties of 5-benzyl-4-chloro-1,3-oxazole-2-carboxylic acid?
5-benzyl-4-chloro-1,3-oxazole-2-carboxylic acid has a molecular weight of 237.64 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-chloro-1,3-oxazole-2-carboxylic acid is sourced from PubChem (CID 96593319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).