5,8-dimethyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-10-carbonitrile

C11H9N5O2 — CID 90454572

IUPAC5,8-dimethyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-10-carbonitrile
SMILESCN1Cc2c(n(C)c3c(C#N)cnn3c2=O)C1=O
InChIInChI=1S/C11H9N5O2/c1-14-5-7-8(11(14)18)15(2)9-6(3-12)4-13-16(9)10(7)17/h4H,5H2,1-2H3
InChIKeyRIENBFXSXWBWAT-UHFFFAOYSA-N
MW243.23 g/mol
LogP-0.51
Rot. Bonds

About 5,8-dimethyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-10-carbonitrile

5,8-dimethyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-10-carbonitrile (PubChem CID 90454572) has the molecular formula C11H9N5O2 and a molecular weight of 243.23 g/mol. Its IUPAC name is 5,8-dimethyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-10-carbonitrile.

Molecular Properties

Compound Name5,8-dimethyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-10-carbonitrile
PubChem CID90454572
Molecular FormulaC11H9N5O2
Molecular Weight243.23 g/mol
Exact Mass243.08
IUPAC Name5,8-dimethyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-10-carbonitrile
SMILESCN1Cc2c(n(C)c3c(C#N)cnn3c2=O)C1=O
InChIInChI=1S/C11H9N5O2/c1-14-5-7-8(11(14)18)15(2)9-6(3-12)4-13-16(9)10(7)17/h4H,5H2,1-2H3
InChIKeyRIENBFXSXWBWAT-UHFFFAOYSA-N
XLogP-0.51
TPSA83.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 5-0.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,8-dimethyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-10-carbonitrile?
The IUPAC name of 5,8-dimethyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-10-carbonitrile (CID 90454572) is 5,8-dimethyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-10-carbonitrile.
What is the SMILES notation for 5,8-dimethyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-10-carbonitrile?
The canonical SMILES for 5,8-dimethyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-10-carbonitrile is CN1Cc2c(n(C)c3c(C#N)cnn3c2=O)C1=O.
What is the InChIKey of 5,8-dimethyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-10-carbonitrile?
The InChIKey is RIENBFXSXWBWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O2/c1-14-5-7-8(11(14)18)15(2)9-6(3-12)4-13-16(9)10(7)17/h4H,5H2,1-2H3.
What are the key properties of 5,8-dimethyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-10-carbonitrile?
5,8-dimethyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-10-carbonitrile has a molecular weight of 243.23 g/mol, XLogP of -0.51, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dimethyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-10-carbonitrile is sourced from PubChem (CID 90454572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).