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

C11H10ClNO4 — CID 82344618

IUPAC2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoic acid
SMILESCCC(C(=O)O)n1c(=O)oc2ccc(Cl)cc21
InChIInChI=1S/C11H10ClNO4/c1-2-7(10(14)15)13-8-5-6(12)3-4-9(8)17-11(13)16/h3-5,7H,2H2,1H3,(H,14,15)
InChIKeyNGIISMLKYUUGSB-UHFFFAOYSA-N
MW255.66 g/mol
LogP2.28
Rot. Bonds3

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

2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoic acid (PubChem CID 82344618) has the molecular formula C11H10ClNO4 and a molecular weight of 255.66 g/mol. Its IUPAC name is 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoic acid.

Molecular Properties

Compound Name2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoic acid
PubChem CID82344618
Molecular FormulaC11H10ClNO4
Molecular Weight255.66 g/mol
Exact Mass255.03
IUPAC Name2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoic acid
SMILESCCC(C(=O)O)n1c(=O)oc2ccc(Cl)cc21
InChIInChI=1S/C11H10ClNO4/c1-2-7(10(14)15)13-8-5-6(12)3-4-9(8)17-11(13)16/h3-5,7H,2H2,1H3,(H,14,15)
InChIKeyNGIISMLKYUUGSB-UHFFFAOYSA-N
XLogP2.28
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.66
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 10636750
2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoic acid
CID 82344620
2-(2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)butanoic acid
CID 82060173
2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl chloride
CID 12547768
methyl 8-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)octanoate
CID 12961165
3-(3-bromo-2-oxopropyl)-5-chloro-1,3-benzoxazol-2-one
CID 12577340
2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butanoic acid
CID 116964078
2-(5-amino-2-oxo-1,3-benzoxazol-3-yl)-N-pentan-3-ylpropanamide
CID 43447830
5-ethylsulfanyl-3-heptan-4-yl-1,3-benzoxazol-2-one
CID 143778980
2-[7-chloro-3-(4-ethoxyphenyl)-2,4-dioxoquinazolin-1-yl]butanoic acid
CID 42810748
(4-methylphenyl) 5-chloro-2-oxo-1,3-benzoxazole-3-carboxylate
CID 90213632
4-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)pentanoic acid
CID 62213269

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoic acid?
The IUPAC name of 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoic acid (CID 82344618) is 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoic acid.
What is the SMILES notation for 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoic acid?
The canonical SMILES for 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoic acid is CCC(C(=O)O)n1c(=O)oc2ccc(Cl)cc21.
What is the InChIKey of 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoic acid?
The InChIKey is NGIISMLKYUUGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO4/c1-2-7(10(14)15)13-8-5-6(12)3-4-9(8)17-11(13)16/h3-5,7H,2H2,1H3,(H,14,15).
What are the key properties of 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoic acid?
2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoic acid has a molecular weight of 255.66 g/mol, XLogP of 2.28, 3 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)butanoic acid is sourced from PubChem (CID 82344618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).