6-methyl-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

C9H10N4O — CID 163363445

IUPAC6-methyl-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESCn1ncc2c(=O)n3c(nc21)CCC3
InChIInChI=1S/C9H10N4O/c1-12-8-6(5-10-12)9(14)13-4-2-3-7(13)11-8/h5H,2-4H2,1H3
InChIKeyIDPNOFOXUOEYQB-UHFFFAOYSA-N
MW190.21 g/mol
LogP0.08
Rot. Bonds

About 6-methyl-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

6-methyl-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (PubChem CID 163363445) has the molecular formula C9H10N4O and a molecular weight of 190.21 g/mol. Its IUPAC name is 6-methyl-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name6-methyl-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
PubChem CID163363445
Molecular FormulaC9H10N4O
Molecular Weight190.21 g/mol
Exact Mass190.09
IUPAC Name6-methyl-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESCn1ncc2c(=O)n3c(nc21)CCC3
InChIInChI=1S/C9H10N4O/c1-12-8-6(5-10-12)9(14)13-4-2-3-7(13)11-8/h5H,2-4H2,1H3
InChIKeyIDPNOFOXUOEYQB-UHFFFAOYSA-N
XLogP0.08
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.21
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The IUPAC name of 6-methyl-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (CID 163363445) is 6-methyl-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.
What is the SMILES notation for 6-methyl-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The canonical SMILES for 6-methyl-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is Cn1ncc2c(=O)n3c(nc21)CCC3.
What is the InChIKey of 6-methyl-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The InChIKey is IDPNOFOXUOEYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O/c1-12-8-6(5-10-12)9(14)13-4-2-3-7(13)11-8/h5H,2-4H2,1H3.
What are the key properties of 6-methyl-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
6-methyl-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one has a molecular weight of 190.21 g/mol, XLogP of 0.08, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is sourced from PubChem (CID 163363445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).