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

C10H8ClNO4 — CID 82344620

IUPAC2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoic acid
SMILESCC(C(=O)O)n1c(=O)oc2ccc(Cl)cc21
InChIInChI=1S/C10H8ClNO4/c1-5(9(13)14)12-7-4-6(11)2-3-8(7)16-10(12)15/h2-5H,1H3,(H,13,14)
InChIKeyKZBHJBSPASVCKW-UHFFFAOYSA-N
MW241.63 g/mol
LogP1.89
Rot. Bonds2

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

2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoic acid (PubChem CID 82344620) has the molecular formula C10H8ClNO4 and a molecular weight of 241.63 g/mol. Its IUPAC name is 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoic acid
PubChem CID82344620
Molecular FormulaC10H8ClNO4
Molecular Weight241.63 g/mol
Exact Mass241.01
IUPAC Name2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoic acid
SMILESCC(C(=O)O)n1c(=O)oc2ccc(Cl)cc21
InChIInChI=1S/C10H8ClNO4/c1-5(9(13)14)12-7-4-6(11)2-3-8(7)16-10(12)15/h2-5H,1H3,(H,13,14)
InChIKeyKZBHJBSPASVCKW-UHFFFAOYSA-N
XLogP1.89
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.63
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoic acid
CID 82344618
ethyl 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 10636750
2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl chloride
CID 12547768
5-nitro-3-(3-oxobutan-2-yl)-1,3-benzoxazol-2-one
CID 62025249
2-(5-amino-2-oxo-1,3-benzoxazol-3-yl)-N-pentan-3-ylpropanamide
CID 43447830
2-(7-chloro-4-oxoquinolin-1-yl)propanoic acid
CID 53269466
methyl 2-oxo-3-propan-2-yl-1,3-benzoxazole-5-carboxylate
CID 167310876
2-(5-amino-2-oxo-1,3-benzoxazol-3-yl)-N-propylpropanamide
CID 43447842
(2S)-N'-[2-(4-chlorophenyl)acetyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanehydrazide
CID 26041420
3-(3-bromo-2-oxopropyl)-5-chloro-1,3-benzoxazol-2-one
CID 12577340
(4-methylphenyl) 5-chloro-2-oxo-1,3-benzoxazole-3-carboxylate
CID 90213632
2-(5-amino-2-oxo-1,3-benzoxazol-3-yl)-N-(2-methylbutan-2-yl)propanamide
CID 43447828

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoic acid?
The IUPAC name of 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoic acid (CID 82344620) is 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoic acid.
What is the SMILES notation for 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoic acid?
The canonical SMILES for 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoic acid is CC(C(=O)O)n1c(=O)oc2ccc(Cl)cc21.
What is the InChIKey of 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoic acid?
The InChIKey is KZBHJBSPASVCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO4/c1-5(9(13)14)12-7-4-6(11)2-3-8(7)16-10(12)15/h2-5H,1H3,(H,13,14).
What are the key properties of 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoic acid?
2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoic acid has a molecular weight of 241.63 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoic acid is sourced from PubChem (CID 82344620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).