5-methyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carbonitrile

C10H7N5O2 — CID 90454753

IUPAC5-methyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carbonitrile
SMILESCN1Cc2c(nc3c(C#N)c[nH]n3c2=O)C1=O
InChIInChI=1S/C10H7N5O2/c1-14-4-6-7(10(14)17)13-8-5(2-11)3-12-15(8)9(6)16/h3,12H,4H2,1H3
InChIKeyVJIVXSARDYULCH-UHFFFAOYSA-N
MW229.20 g/mol
LogP-0.52
Rot. Bonds

About 5-methyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carbonitrile

5-methyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carbonitrile (PubChem CID 90454753) has the molecular formula C10H7N5O2 and a molecular weight of 229.20 g/mol. Its IUPAC name is 5-methyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carbonitrile.

Molecular Properties

Compound Name5-methyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carbonitrile
PubChem CID90454753
Molecular FormulaC10H7N5O2
Molecular Weight229.20 g/mol
Exact Mass229.06
IUPAC Name5-methyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carbonitrile
SMILESCN1Cc2c(nc3c(C#N)c[nH]n3c2=O)C1=O
InChIInChI=1S/C10H7N5O2/c1-14-4-6-7(10(14)17)13-8-5(2-11)3-12-15(8)9(6)16/h3,12H,4H2,1H3
InChIKeyVJIVXSARDYULCH-UHFFFAOYSA-N
XLogP-0.52
TPSA94.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carbonitrile?
The IUPAC name of 5-methyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carbonitrile (CID 90454753) is 5-methyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carbonitrile.
What is the SMILES notation for 5-methyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carbonitrile?
The canonical SMILES for 5-methyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carbonitrile is CN1Cc2c(nc3c(C#N)c[nH]n3c2=O)C1=O.
What is the InChIKey of 5-methyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carbonitrile?
The InChIKey is VJIVXSARDYULCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N5O2/c1-14-4-6-7(10(14)17)13-8-5(2-11)3-12-15(8)9(6)16/h3,12H,4H2,1H3.
What are the key properties of 5-methyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carbonitrile?
5-methyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carbonitrile has a molecular weight of 229.20 g/mol, XLogP of -0.52, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carbonitrile is sourced from PubChem (CID 90454753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).