3-(5-chloro-6-methyl-2-oxo-1,3-benzoxazol-3-yl)propanoic acid

C11H10ClNO4 — CID 118174579

IUPAC3-(5-chloro-6-methyl-2-oxo-1,3-benzoxazol-3-yl)propanoic acid
SMILESCc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl
InChIInChI=1S/C11H10ClNO4/c1-6-4-9-8(5-7(6)12)13(11(16)17-9)3-2-10(14)15/h4-5H,2-3H2,1H3,(H,14,15)
InChIKeyQPMPFAMMRAXUAV-UHFFFAOYSA-N
MW255.66 g/mol
LogP2.03
Rot. Bonds3

About 3-(5-chloro-6-methyl-2-oxo-1,3-benzoxazol-3-yl)propanoic acid

3-(5-chloro-6-methyl-2-oxo-1,3-benzoxazol-3-yl)propanoic acid (PubChem CID 118174579) has the molecular formula C11H10ClNO4 and a molecular weight of 255.66 g/mol. Its IUPAC name is 3-(5-chloro-6-methyl-2-oxo-1,3-benzoxazol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-chloro-6-methyl-2-oxo-1,3-benzoxazol-3-yl)propanoic acid
PubChem CID118174579
Molecular FormulaC11H10ClNO4
Molecular Weight255.66 g/mol
Exact Mass255.03
IUPAC Name3-(5-chloro-6-methyl-2-oxo-1,3-benzoxazol-3-yl)propanoic acid
SMILESCc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl
InChIInChI=1S/C11H10ClNO4/c1-6-4-9-8(5-7(6)12)13(11(16)17-9)3-2-10(14)15/h4-5H,2-3H2,1H3,(H,14,15)
InChIKeyQPMPFAMMRAXUAV-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-6-methyl-2-oxo-1,3-benzoxazol-3-yl)propanoic acid?
The IUPAC name of 3-(5-chloro-6-methyl-2-oxo-1,3-benzoxazol-3-yl)propanoic acid (CID 118174579) is 3-(5-chloro-6-methyl-2-oxo-1,3-benzoxazol-3-yl)propanoic acid.
What is the SMILES notation for 3-(5-chloro-6-methyl-2-oxo-1,3-benzoxazol-3-yl)propanoic acid?
The canonical SMILES for 3-(5-chloro-6-methyl-2-oxo-1,3-benzoxazol-3-yl)propanoic acid is Cc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl.
What is the InChIKey of 3-(5-chloro-6-methyl-2-oxo-1,3-benzoxazol-3-yl)propanoic acid?
The InChIKey is QPMPFAMMRAXUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO4/c1-6-4-9-8(5-7(6)12)13(11(16)17-9)3-2-10(14)15/h4-5H,2-3H2,1H3,(H,14,15).
What are the key properties of 3-(5-chloro-6-methyl-2-oxo-1,3-benzoxazol-3-yl)propanoic acid?
3-(5-chloro-6-methyl-2-oxo-1,3-benzoxazol-3-yl)propanoic acid has a molecular weight of 255.66 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-6-methyl-2-oxo-1,3-benzoxazol-3-yl)propanoic acid is sourced from PubChem (CID 118174579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).