1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione

C11H9NO2 — CID 2786143

IUPAC1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione
SMILESO=C1C(=O)N2CCCc3cccc1c32
InChIInChI=1S/C11H9NO2/c13-10-8-5-1-3-7-4-2-6-12(9(7)8)11(10)14/h1,3,5H,2,4,6H2
InChIKeyKNEFHXSZIJKTPK-UHFFFAOYSA-N
MW187.20 g/mol
LogP1.16
Rot. Bonds

About 1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione

1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione (PubChem CID 2786143) has the molecular formula C11H9NO2 and a molecular weight of 187.20 g/mol. Its IUPAC name is 1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione.

Molecular Properties

Compound Name1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione
PubChem CID2786143
Molecular FormulaC11H9NO2
Molecular Weight187.20 g/mol
Exact Mass187.06
IUPAC Name1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione
SMILESO=C1C(=O)N2CCCc3cccc1c32
InChIInChI=1S/C11H9NO2/c13-10-8-5-1-3-7-4-2-6-12(9(7)8)11(10)14/h1,3,5H,2,4,6H2
InChIKeyKNEFHXSZIJKTPK-UHFFFAOYSA-N
XLogP1.16
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 91665
Acetylisatin
CID 11321
7-Methylisatin
CID 14313
1-Phenylisatin
CID 12884
1-Methylisatin
CID 16358
5,7-dimethyl-2,3-dihydro-1H-indole-2,3-dione
CID 38296
1-Benzylisatin
CID 264734
1-hexadecyl-1H-indole-2,3-dione
CID 3772674
1-Methyl-2,3-dioxo-2,3-dihydro-1H-indole-5-carbonitrile
CID 515953
Indole-2,3-dione, 1-(hydroxymethyl)-
CID 39834
2-(2,3-dioxo-2,3-dihydro-1H-indol-1-yl)acetic acid
CID 43402
7-Trifluoromethylisatin
CID 604575

Frequently Asked Questions

What is the IUPAC name of 1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione?
The IUPAC name of 1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione (CID 2786143) is 1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione.
What is the SMILES notation for 1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione?
The canonical SMILES for 1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione is O=C1C(=O)N2CCCc3cccc1c32.
What is the InChIKey of 1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione?
The InChIKey is KNEFHXSZIJKTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2/c13-10-8-5-1-3-7-4-2-6-12(9(7)8)11(10)14/h1,3,5H,2,4,6H2.
What are the key properties of 1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione?
1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione has a molecular weight of 187.20 g/mol, XLogP of 1.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione is sourced from PubChem (CID 2786143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).