11-methyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one

C9H10N4O — CID 666629

IUPAC11-methyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
SMILESCc1nc2nc3c(c(=O)n2[nH]1)CCC3
InChIInChI=1S/C9H10N4O/c1-5-10-9-11-7-4-2-3-6(7)8(14)13(9)12-5/h2-4H2,1H3,(H,10,11,12)
InChIKeyMYXVAUFDDVSDIF-UHFFFAOYSA-N
MW190.21 g/mol
LogP0.21
Rot. Bonds

About 11-methyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one

11-methyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one (PubChem CID 666629) has the molecular formula C9H10N4O and a molecular weight of 190.21 g/mol. Its IUPAC name is 11-methyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one.

Molecular Properties

Compound Name11-methyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
PubChem CID666629
Molecular FormulaC9H10N4O
Molecular Weight190.21 g/mol
Exact Mass190.09
IUPAC Name11-methyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
SMILESCc1nc2nc3c(c(=O)n2[nH]1)CCC3
InChIInChI=1S/C9H10N4O/c1-5-10-9-11-7-4-2-3-6(7)8(14)13(9)12-5/h2-4H2,1H3,(H,10,11,12)
InChIKeyMYXVAUFDDVSDIF-UHFFFAOYSA-N
XLogP0.21
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.21
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The IUPAC name of 11-methyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one (CID 666629) is 11-methyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one.
What is the SMILES notation for 11-methyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The canonical SMILES for 11-methyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one is Cc1nc2nc3c(c(=O)n2[nH]1)CCC3.
What is the InChIKey of 11-methyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The InChIKey is MYXVAUFDDVSDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O/c1-5-10-9-11-7-4-2-3-6(7)8(14)13(9)12-5/h2-4H2,1H3,(H,10,11,12).
What are the key properties of 11-methyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
11-methyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one has a molecular weight of 190.21 g/mol, XLogP of 0.21, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one is sourced from PubChem (CID 666629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).