2-[(7-acetyl-3-methyl-1,2-benzoxazol-6-yl)oxy]acetic acid

C12H11NO5 — CID 15563087

IUPAC2-[(7-acetyl-3-methyl-1,2-benzoxazol-6-yl)oxy]acetic acid
SMILESCC(=O)c1c(OCC(=O)O)ccc2c(C)noc12
InChIInChI=1S/C12H11NO5/c1-6-8-3-4-9(17-5-10(15)16)11(7(2)14)12(8)18-13-6/h3-4H,5H2,1-2H3,(H,15,16)
InChIKeyKTUGZCZCNODEHN-UHFFFAOYSA-N
MW249.22 g/mol
LogP1.80
Rot. Bonds4

About 2-[(7-acetyl-3-methyl-1,2-benzoxazol-6-yl)oxy]acetic acid

2-[(7-acetyl-3-methyl-1,2-benzoxazol-6-yl)oxy]acetic acid (PubChem CID 15563087) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is 2-[(7-acetyl-3-methyl-1,2-benzoxazol-6-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[(7-acetyl-3-methyl-1,2-benzoxazol-6-yl)oxy]acetic acid
PubChem CID15563087
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name2-[(7-acetyl-3-methyl-1,2-benzoxazol-6-yl)oxy]acetic acid
SMILESCC(=O)c1c(OCC(=O)O)ccc2c(C)noc12
InChIInChI=1S/C12H11NO5/c1-6-8-3-4-9(17-5-10(15)16)11(7(2)14)12(8)18-13-6/h3-4H,5H2,1-2H3,(H,15,16)
InChIKeyKTUGZCZCNODEHN-UHFFFAOYSA-N
XLogP1.80
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-acetyl-3-methyl-1,2-benzoxazol-6-yl)oxy]acetic acid?
The IUPAC name of 2-[(7-acetyl-3-methyl-1,2-benzoxazol-6-yl)oxy]acetic acid (CID 15563087) is 2-[(7-acetyl-3-methyl-1,2-benzoxazol-6-yl)oxy]acetic acid.
What is the SMILES notation for 2-[(7-acetyl-3-methyl-1,2-benzoxazol-6-yl)oxy]acetic acid?
The canonical SMILES for 2-[(7-acetyl-3-methyl-1,2-benzoxazol-6-yl)oxy]acetic acid is CC(=O)c1c(OCC(=O)O)ccc2c(C)noc12.
What is the InChIKey of 2-[(7-acetyl-3-methyl-1,2-benzoxazol-6-yl)oxy]acetic acid?
The InChIKey is KTUGZCZCNODEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c1-6-8-3-4-9(17-5-10(15)16)11(7(2)14)12(8)18-13-6/h3-4H,5H2,1-2H3,(H,15,16).
What are the key properties of 2-[(7-acetyl-3-methyl-1,2-benzoxazol-6-yl)oxy]acetic acid?
2-[(7-acetyl-3-methyl-1,2-benzoxazol-6-yl)oxy]acetic acid has a molecular weight of 249.22 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-acetyl-3-methyl-1,2-benzoxazol-6-yl)oxy]acetic acid is sourced from PubChem (CID 15563087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).