3,9a-dimethyl-3aH-benzo[f][1,2]benzoxazole-4,9-dione

C13H11NO3 — CID 90831619

IUPAC3,9a-dimethyl-3aH-benzo[f][1,2]benzoxazole-4,9-dione
SMILESCC1=NOC2(C)C(=O)c3ccccc3C(=O)C12
InChIInChI=1S/C13H11NO3/c1-7-10-11(15)8-5-3-4-6-9(8)12(16)13(10,2)17-14-7/h3-6,10H,1-2H3
InChIKeyBIYHTMXJGKAZLT-UHFFFAOYSA-N
MW229.23 g/mol
LogP1.85
Rot. Bonds

About 3,9a-dimethyl-3aH-benzo[f][1,2]benzoxazole-4,9-dione

3,9a-dimethyl-3aH-benzo[f][1,2]benzoxazole-4,9-dione (PubChem CID 90831619) has the molecular formula C13H11NO3 and a molecular weight of 229.23 g/mol. Its IUPAC name is 3,9a-dimethyl-3aH-benzo[f][1,2]benzoxazole-4,9-dione.

Molecular Properties

Compound Name3,9a-dimethyl-3aH-benzo[f][1,2]benzoxazole-4,9-dione
PubChem CID90831619
Molecular FormulaC13H11NO3
Molecular Weight229.23 g/mol
Exact Mass229.07
IUPAC Name3,9a-dimethyl-3aH-benzo[f][1,2]benzoxazole-4,9-dione
SMILESCC1=NOC2(C)C(=O)c3ccccc3C(=O)C12
InChIInChI=1S/C13H11NO3/c1-7-10-11(15)8-5-3-4-6-9(8)12(16)13(10,2)17-14-7/h3-6,10H,1-2H3
InChIKeyBIYHTMXJGKAZLT-UHFFFAOYSA-N
XLogP1.85
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4,9-dioxo-3a,9a-dihydrobenzo[f][1,2]benzoxazole-3-carboxylate
CID 135000593
3,9a-dimethyl-2H-benzo[f][1,2]benzoxazole-4,9-dione
CID 57742282
3-but-2-enoyl-3-hydroxy-2-methyl-2H-naphthalene-1,4-dione
CID 90887060
2-Imino-3-methoxynaphthalene-1,4-dione
CID 123479688
(2S,3R)-3-hydroxy-2,3-dimethyl-2H-naphthalene-1,4-dione
CID 125507315
3,9a-Dimethylbenzo[f][1,2]benzoxazol-9-one
CID 129043615
(2S,3R)-3-hydroxy-2,3,6-trimethyl-2H-naphthalene-1,4-dione
CID 170009553
(2S,3R)-3-hydroxy-2,3,7-trimethyl-2H-naphthalene-1,4-dione
CID 170009556
3'-(2,4,6-trimethylphenyl)spiro[3,4-dihydronaphthalene-2,5'-4H-1,2-oxazole]-1-one
CID 10781905
3-(2,6-dichlorophenyl)-9a-methyl-3aH-benzo[f][1,2]benzoxazole-4,9-dione
CID 13228186
3-hydroxy-3-propan-2-yl-2H-naphthalene-1,4-dione
CID 85899613
3-hydroxy-2,3-dimethyl-2H-naphthalene-1,4-dione
CID 121016362

Frequently Asked Questions

What is the IUPAC name of 3,9a-dimethyl-3aH-benzo[f][1,2]benzoxazole-4,9-dione?
The IUPAC name of 3,9a-dimethyl-3aH-benzo[f][1,2]benzoxazole-4,9-dione (CID 90831619) is 3,9a-dimethyl-3aH-benzo[f][1,2]benzoxazole-4,9-dione.
What is the SMILES notation for 3,9a-dimethyl-3aH-benzo[f][1,2]benzoxazole-4,9-dione?
The canonical SMILES for 3,9a-dimethyl-3aH-benzo[f][1,2]benzoxazole-4,9-dione is CC1=NOC2(C)C(=O)c3ccccc3C(=O)C12.
What is the InChIKey of 3,9a-dimethyl-3aH-benzo[f][1,2]benzoxazole-4,9-dione?
The InChIKey is BIYHTMXJGKAZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3/c1-7-10-11(15)8-5-3-4-6-9(8)12(16)13(10,2)17-14-7/h3-6,10H,1-2H3.
What are the key properties of 3,9a-dimethyl-3aH-benzo[f][1,2]benzoxazole-4,9-dione?
3,9a-dimethyl-3aH-benzo[f][1,2]benzoxazole-4,9-dione has a molecular weight of 229.23 g/mol, XLogP of 1.85, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9a-dimethyl-3aH-benzo[f][1,2]benzoxazole-4,9-dione is sourced from PubChem (CID 90831619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).