2,7-dimethyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione

C12H12N2O2 — CID 2946

IUPAC2,7-dimethyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione
SMILESCN1CCc2cn(C)c3c2C1=CC(=O)C3=O
InChIInChI=1S/C12H12N2O2/c1-13-4-3-7-6-14(2)11-10(7)8(13)5-9(15)12(11)16/h5-6H,3-4H2,1-2H3
InChIKeyNWBAIJSXHACZNH-UHFFFAOYSA-N
MW216.24 g/mol
LogP0.62
Rot. Bonds

About 2,7-dimethyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione

2,7-dimethyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione (PubChem CID 2946) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 2,7-dimethyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione.

Molecular Properties

Compound Name2,7-dimethyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione
PubChem CID2946
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name2,7-dimethyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione
SMILESCN1CCc2cn(C)c3c2C1=CC(=O)C3=O
InChIInChI=1S/C12H12N2O2/c1-13-4-3-7-6-14(2)11-10(7)8(13)5-9(15)12(11)16/h5-6H,3-4H2,1-2H3
InChIKeyNWBAIJSXHACZNH-UHFFFAOYSA-N
XLogP0.62
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2,7-dimethyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione with MolForge

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Related Compounds

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Damirones A
CID 19938282
Batzelline C
CID 2300
((3S,4R)-1-Methyl-4-phenyl-pyrrolidin-3-yl)-pyridin-2-yl-methanone
CID 10264921
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CID 11335051

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione?
The IUPAC name of 2,7-dimethyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione (CID 2946) is 2,7-dimethyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione.
What is the SMILES notation for 2,7-dimethyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione?
The canonical SMILES for 2,7-dimethyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione is CN1CCc2cn(C)c3c2C1=CC(=O)C3=O.
What is the InChIKey of 2,7-dimethyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione?
The InChIKey is NWBAIJSXHACZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-13-4-3-7-6-14(2)11-10(7)8(13)5-9(15)12(11)16/h5-6H,3-4H2,1-2H3.
What are the key properties of 2,7-dimethyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione?
2,7-dimethyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione has a molecular weight of 216.24 g/mol, XLogP of 0.62, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione is sourced from PubChem (CID 2946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).