3,9a-dimethylbenzo[f][1,2]benzoxazol-9-one

C13H11NO2 — CID 129043615

IUPAC3,9a-dimethylbenzo[f][1,2]benzoxazol-9-one
SMILESCC1=NOC2(C)C(=O)c3ccccc3C=C12
InChIInChI=1S/C13H11NO2/c1-8-11-7-9-5-3-4-6-10(9)12(15)13(11,2)16-14-8/h3-7H,1-2H3
InChIKeyJNNRUJPYNKGGAT-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.43
Rot. Bonds

About 3,9a-dimethylbenzo[f][1,2]benzoxazol-9-one

3,9a-dimethylbenzo[f][1,2]benzoxazol-9-one (PubChem CID 129043615) has the molecular formula C13H11NO2 and a molecular weight of 213.24 g/mol. Its IUPAC name is 3,9a-dimethylbenzo[f][1,2]benzoxazol-9-one.

Molecular Properties

Compound Name3,9a-dimethylbenzo[f][1,2]benzoxazol-9-one
PubChem CID129043615
Molecular FormulaC13H11NO2
Molecular Weight213.24 g/mol
Exact Mass213.08
IUPAC Name3,9a-dimethylbenzo[f][1,2]benzoxazol-9-one
SMILESCC1=NOC2(C)C(=O)c3ccccc3C=C12
InChIInChI=1S/C13H11NO2/c1-8-11-7-9-5-3-4-6-10(9)12(15)13(11,2)16-14-8/h3-7H,1-2H3
InChIKeyJNNRUJPYNKGGAT-UHFFFAOYSA-N
XLogP2.43
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,9a-dimethylbenzo[f][1,2]benzoxazol-9-one?
The IUPAC name of 3,9a-dimethylbenzo[f][1,2]benzoxazol-9-one (CID 129043615) is 3,9a-dimethylbenzo[f][1,2]benzoxazol-9-one.
What is the SMILES notation for 3,9a-dimethylbenzo[f][1,2]benzoxazol-9-one?
The canonical SMILES for 3,9a-dimethylbenzo[f][1,2]benzoxazol-9-one is CC1=NOC2(C)C(=O)c3ccccc3C=C12.
What is the InChIKey of 3,9a-dimethylbenzo[f][1,2]benzoxazol-9-one?
The InChIKey is JNNRUJPYNKGGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2/c1-8-11-7-9-5-3-4-6-10(9)12(15)13(11,2)16-14-8/h3-7H,1-2H3.
What are the key properties of 3,9a-dimethylbenzo[f][1,2]benzoxazol-9-one?
3,9a-dimethylbenzo[f][1,2]benzoxazol-9-one has a molecular weight of 213.24 g/mol, XLogP of 2.43, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9a-dimethylbenzo[f][1,2]benzoxazol-9-one is sourced from PubChem (CID 129043615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).