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

C10H9N5O — CID 90454624

IUPAC5-methyl-2-oxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carbonitrile
SMILESCN1Cc2nc3c(C#N)c[nH]n3c(=O)c2C1
InChIInChI=1S/C10H9N5O/c1-14-4-7-8(5-14)13-9-6(2-11)3-12-15(9)10(7)16/h3,12H,4-5H2,1H3
InChIKeyASYUZGUYLUBWPF-UHFFFAOYSA-N
MW215.22 g/mol
LogP-0.16
Rot. Bonds

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

5-methyl-2-oxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carbonitrile (PubChem CID 90454624) has the molecular formula C10H9N5O and a molecular weight of 215.22 g/mol. Its IUPAC name is 5-methyl-2-oxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carbonitrile.

Molecular Properties

Compound Name5-methyl-2-oxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carbonitrile
PubChem CID90454624
Molecular FormulaC10H9N5O
Molecular Weight215.22 g/mol
Exact Mass215.08
IUPAC Name5-methyl-2-oxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carbonitrile
SMILESCN1Cc2nc3c(C#N)c[nH]n3c(=O)c2C1
InChIInChI=1S/C10H9N5O/c1-14-4-7-8(5-14)13-9-6(2-11)3-12-15(9)10(7)16/h3,12H,4-5H2,1H3
InChIKeyASYUZGUYLUBWPF-UHFFFAOYSA-N
XLogP-0.16
TPSA77.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.22
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-oxo-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-oxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carbonitrile (CID 90454624) is 5-methyl-2-oxo-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-oxo-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-oxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carbonitrile is CN1Cc2nc3c(C#N)c[nH]n3c(=O)c2C1.
What is the InChIKey of 5-methyl-2-oxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carbonitrile?
The InChIKey is ASYUZGUYLUBWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O/c1-14-4-7-8(5-14)13-9-6(2-11)3-12-15(9)10(7)16/h3,12H,4-5H2,1H3.
What are the key properties of 5-methyl-2-oxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carbonitrile?
5-methyl-2-oxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carbonitrile has a molecular weight of 215.22 g/mol, XLogP of -0.16, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-oxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carbonitrile is sourced from PubChem (CID 90454624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).