2-acetyl-6-methylpyrano[3,2-g][1,3]benzoxazol-8-one

C13H9NO4 — CID 134990003

IUPAC2-acetyl-6-methylpyrano[3,2-g][1,3]benzoxazol-8-one
SMILESCC(=O)c1nc2ccc3c(C)cc(=O)oc3c2o1
InChIInChI=1S/C13H9NO4/c1-6-5-10(16)17-11-8(6)3-4-9-12(11)18-13(14-9)7(2)15/h3-5H,1-2H3
InChIKeyHTMDEYQMWICLES-UHFFFAOYSA-N
MW243.22 g/mol
LogP2.45
Rot. Bonds1

About 2-acetyl-6-methylpyrano[3,2-g][1,3]benzoxazol-8-one

2-acetyl-6-methylpyrano[3,2-g][1,3]benzoxazol-8-one (PubChem CID 134990003) has the molecular formula C13H9NO4 and a molecular weight of 243.22 g/mol. Its IUPAC name is 2-acetyl-6-methylpyrano[3,2-g][1,3]benzoxazol-8-one.

Molecular Properties

Compound Name2-acetyl-6-methylpyrano[3,2-g][1,3]benzoxazol-8-one
PubChem CID134990003
Molecular FormulaC13H9NO4
Molecular Weight243.22 g/mol
Exact Mass243.05
IUPAC Name2-acetyl-6-methylpyrano[3,2-g][1,3]benzoxazol-8-one
SMILESCC(=O)c1nc2ccc3c(C)cc(=O)oc3c2o1
InChIInChI=1S/C13H9NO4/c1-6-5-10(16)17-11-8(6)3-4-9-12(11)18-13(14-9)7(2)15/h3-5H,1-2H3
InChIKeyHTMDEYQMWICLES-UHFFFAOYSA-N
XLogP2.45
TPSA73.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-6-methylpyrano[3,2-g][1,3]benzoxazol-8-one?
The IUPAC name of 2-acetyl-6-methylpyrano[3,2-g][1,3]benzoxazol-8-one (CID 134990003) is 2-acetyl-6-methylpyrano[3,2-g][1,3]benzoxazol-8-one.
What is the SMILES notation for 2-acetyl-6-methylpyrano[3,2-g][1,3]benzoxazol-8-one?
The canonical SMILES for 2-acetyl-6-methylpyrano[3,2-g][1,3]benzoxazol-8-one is CC(=O)c1nc2ccc3c(C)cc(=O)oc3c2o1.
What is the InChIKey of 2-acetyl-6-methylpyrano[3,2-g][1,3]benzoxazol-8-one?
The InChIKey is HTMDEYQMWICLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO4/c1-6-5-10(16)17-11-8(6)3-4-9-12(11)18-13(14-9)7(2)15/h3-5H,1-2H3.
What are the key properties of 2-acetyl-6-methylpyrano[3,2-g][1,3]benzoxazol-8-one?
2-acetyl-6-methylpyrano[3,2-g][1,3]benzoxazol-8-one has a molecular weight of 243.22 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-6-methylpyrano[3,2-g][1,3]benzoxazol-8-one is sourced from PubChem (CID 134990003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).