1-acetyl-6,6-dimethyl-7H-furo[3,2-f][1,3]benzoxazol-2-one

C13H13NO4 — CID 11776712

IUPAC1-acetyl-6,6-dimethyl-7H-furo[3,2-f][1,3]benzoxazol-2-one
SMILESCC(=O)n1c(=O)oc2cc3c(cc21)CC(C)(C)O3
InChIInChI=1S/C13H13NO4/c1-7(15)14-9-4-8-6-13(2,3)18-10(8)5-11(9)17-12(14)16/h4-5H,6H2,1-3H3
InChIKeyCCWDWKNCHJCOAE-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.97
Rot. Bonds

About 1-acetyl-6,6-dimethyl-7H-furo[3,2-f][1,3]benzoxazol-2-one

1-acetyl-6,6-dimethyl-7H-furo[3,2-f][1,3]benzoxazol-2-one (PubChem CID 11776712) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 1-acetyl-6,6-dimethyl-7H-furo[3,2-f][1,3]benzoxazol-2-one.

Molecular Properties

Compound Name1-acetyl-6,6-dimethyl-7H-furo[3,2-f][1,3]benzoxazol-2-one
PubChem CID11776712
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name1-acetyl-6,6-dimethyl-7H-furo[3,2-f][1,3]benzoxazol-2-one
SMILESCC(=O)n1c(=O)oc2cc3c(cc21)CC(C)(C)O3
InChIInChI=1S/C13H13NO4/c1-7(15)14-9-4-8-6-13(2,3)18-10(8)5-11(9)17-12(14)16/h4-5H,6H2,1-3H3
InChIKeyCCWDWKNCHJCOAE-UHFFFAOYSA-N
XLogP1.97
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-6,6-dimethyl-7H-furo[3,2-f][1,3]benzoxazol-2-one?
The IUPAC name of 1-acetyl-6,6-dimethyl-7H-furo[3,2-f][1,3]benzoxazol-2-one (CID 11776712) is 1-acetyl-6,6-dimethyl-7H-furo[3,2-f][1,3]benzoxazol-2-one.
What is the SMILES notation for 1-acetyl-6,6-dimethyl-7H-furo[3,2-f][1,3]benzoxazol-2-one?
The canonical SMILES for 1-acetyl-6,6-dimethyl-7H-furo[3,2-f][1,3]benzoxazol-2-one is CC(=O)n1c(=O)oc2cc3c(cc21)CC(C)(C)O3.
What is the InChIKey of 1-acetyl-6,6-dimethyl-7H-furo[3,2-f][1,3]benzoxazol-2-one?
The InChIKey is CCWDWKNCHJCOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-7(15)14-9-4-8-6-13(2,3)18-10(8)5-11(9)17-12(14)16/h4-5H,6H2,1-3H3.
What are the key properties of 1-acetyl-6,6-dimethyl-7H-furo[3,2-f][1,3]benzoxazol-2-one?
1-acetyl-6,6-dimethyl-7H-furo[3,2-f][1,3]benzoxazol-2-one has a molecular weight of 247.25 g/mol, XLogP of 1.97, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-6,6-dimethyl-7H-furo[3,2-f][1,3]benzoxazol-2-one is sourced from PubChem (CID 11776712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).