1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione

C11H7NO2 — CID 66552534

IUPAC1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione
SMILESO=C1C(=O)N2CC=Cc3cccc1c32
InChIInChI=1S/C11H7NO2/c13-10-8-5-1-3-7-4-2-6-12(9(7)8)11(10)14/h1-5H,6H2
InChIKeyWSPNVVPZWSGCRA-UHFFFAOYSA-N
MW185.18 g/mol
LogP1.24
Rot. Bonds

About 1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione

1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione (PubChem CID 66552534) has the molecular formula C11H7NO2 and a molecular weight of 185.18 g/mol. Its IUPAC name is 1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione.

Molecular Properties

Compound Name1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione
PubChem CID66552534
Molecular FormulaC11H7NO2
Molecular Weight185.18 g/mol
Exact Mass185.05
IUPAC Name1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione
SMILESO=C1C(=O)N2CC=Cc3cccc1c32
InChIInChI=1S/C11H7NO2/c13-10-8-5-1-3-7-4-2-6-12(9(7)8)11(10)14/h1-5H,6H2
InChIKeyWSPNVVPZWSGCRA-UHFFFAOYSA-N
XLogP1.24
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione?
The IUPAC name of 1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione (CID 66552534) is 1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione.
What is the SMILES notation for 1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione?
The canonical SMILES for 1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione is O=C1C(=O)N2CC=Cc3cccc1c32.
What is the InChIKey of 1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione?
The InChIKey is WSPNVVPZWSGCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO2/c13-10-8-5-1-3-7-4-2-6-12(9(7)8)11(10)14/h1-5H,6H2.
What are the key properties of 1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione?
1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione has a molecular weight of 185.18 g/mol, XLogP of 1.24, 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),9-tetraene-2,3-dione is sourced from PubChem (CID 66552534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).