11-methyl-1,8-diazatricyclo[7.4.0.03,7]trideca-3,6,8,10,12-pentaen-2-one

C12H10N2O — CID 529091

IUPAC11-methyl-1,8-diazatricyclo[7.4.0.03,7]trideca-3,6,8,10,12-pentaen-2-one
SMILESCc1ccn2c(=O)c3c(nc2c1)=CCC=3
InChIInChI=1S/C12H10N2O/c1-8-5-6-14-11(7-8)13-10-4-2-3-9(10)12(14)15/h3-7H,2H2,1H3
InChIKeyBNCKUBBIJACNOY-UHFFFAOYSA-N
MW198.22 g/mol
LogP-0.03
Rot. Bonds

About 11-methyl-1,8-diazatricyclo[7.4.0.03,7]trideca-3,6,8,10,12-pentaen-2-one

11-methyl-1,8-diazatricyclo[7.4.0.03,7]trideca-3,6,8,10,12-pentaen-2-one (PubChem CID 529091) has the molecular formula C12H10N2O and a molecular weight of 198.22 g/mol. Its IUPAC name is 11-methyl-1,8-diazatricyclo[7.4.0.03,7]trideca-3,6,8,10,12-pentaen-2-one.

Molecular Properties

Compound Name11-methyl-1,8-diazatricyclo[7.4.0.03,7]trideca-3,6,8,10,12-pentaen-2-one
PubChem CID529091
Molecular FormulaC12H10N2O
Molecular Weight198.22 g/mol
Exact Mass198.08
IUPAC Name11-methyl-1,8-diazatricyclo[7.4.0.03,7]trideca-3,6,8,10,12-pentaen-2-one
SMILESCc1ccn2c(=O)c3c(nc2c1)=CCC=3
InChIInChI=1S/C12H10N2O/c1-8-5-6-14-11(7-8)13-10-4-2-3-9(10)12(14)15/h3-7H,2H2,1H3
InChIKeyBNCKUBBIJACNOY-UHFFFAOYSA-N
XLogP-0.03
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-1,8-diazatricyclo[7.4.0.03,7]trideca-3,6,8,10,12-pentaen-2-one?
The IUPAC name of 11-methyl-1,8-diazatricyclo[7.4.0.03,7]trideca-3,6,8,10,12-pentaen-2-one (CID 529091) is 11-methyl-1,8-diazatricyclo[7.4.0.03,7]trideca-3,6,8,10,12-pentaen-2-one.
What is the SMILES notation for 11-methyl-1,8-diazatricyclo[7.4.0.03,7]trideca-3,6,8,10,12-pentaen-2-one?
The canonical SMILES for 11-methyl-1,8-diazatricyclo[7.4.0.03,7]trideca-3,6,8,10,12-pentaen-2-one is Cc1ccn2c(=O)c3c(nc2c1)=CCC=3.
What is the InChIKey of 11-methyl-1,8-diazatricyclo[7.4.0.03,7]trideca-3,6,8,10,12-pentaen-2-one?
The InChIKey is BNCKUBBIJACNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O/c1-8-5-6-14-11(7-8)13-10-4-2-3-9(10)12(14)15/h3-7H,2H2,1H3.
What are the key properties of 11-methyl-1,8-diazatricyclo[7.4.0.03,7]trideca-3,6,8,10,12-pentaen-2-one?
11-methyl-1,8-diazatricyclo[7.4.0.03,7]trideca-3,6,8,10,12-pentaen-2-one has a molecular weight of 198.22 g/mol, XLogP of -0.03, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-1,8-diazatricyclo[7.4.0.03,7]trideca-3,6,8,10,12-pentaen-2-one is sourced from PubChem (CID 529091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).