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

C11H10N2O2 — CID 2947

IUPAC7-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione
SMILESCN1CCc2c[nH]c3c2C1=CC(=O)C3=O
InChIInChI=1S/C11H10N2O2/c1-13-3-2-6-5-12-10-9(6)7(13)4-8(14)11(10)15/h4-5,12H,2-3H2,1H3
InChIKeyJYLGJUYDUWMFOL-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.61
Rot. Bonds

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

7-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione (PubChem CID 2947) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is 7-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione.

Molecular Properties

Compound Name7-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione
PubChem CID2947
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Name7-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione
SMILESCN1CCc2c[nH]c3c2C1=CC(=O)C3=O
InChIInChI=1S/C11H10N2O2/c1-13-3-2-6-5-12-10-9(6)7(13)4-8(14)11(10)15/h4-5,12H,2-3H2,1H3
InChIKeyJYLGJUYDUWMFOL-UHFFFAOYSA-N
XLogP0.61
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione?
The IUPAC name of 7-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione (CID 2947) is 7-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione.
What is the SMILES notation for 7-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione?
The canonical SMILES for 7-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione is CN1CCc2c[nH]c3c2C1=CC(=O)C3=O.
What is the InChIKey of 7-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione?
The InChIKey is JYLGJUYDUWMFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c1-13-3-2-6-5-12-10-9(6)7(13)4-8(14)11(10)15/h4-5,12H,2-3H2,1H3.
What are the key properties of 7-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione?
7-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione has a molecular weight of 202.21 g/mol, XLogP of 0.61, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione is sourced from PubChem (CID 2947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).