13-methyl-12-oxido-2,6,7-triaza-12-azoniatricyclo[7.4.0.03,7]trideca-1,3,5,8,10,12-hexaene-4-carbonitrile

C11H7N5O — CID 11775830

IUPAC13-methyl-12-oxido-2,6,7-triaza-12-azoniatricyclo[7.4.0.03,7]trideca-1,3,5,8,10,12-hexaene-4-carbonitrile
SMILESCc1c2nc3c(C#N)cnn3cc2cc[n+]1[O-]
InChIInChI=1S/C11H7N5O/c1-7-10-8(2-3-16(7)17)6-15-11(14-10)9(4-12)5-13-15/h2-3,5-6H,1H3
InChIKeyRAAIKURCFYUWOR-UHFFFAOYSA-N
MW225.21 g/mol
LogP0.70
Rot. Bonds

About 13-methyl-12-oxido-2,6,7-triaza-12-azoniatricyclo[7.4.0.03,7]trideca-1,3,5,8,10,12-hexaene-4-carbonitrile

13-methyl-12-oxido-2,6,7-triaza-12-azoniatricyclo[7.4.0.03,7]trideca-1,3,5,8,10,12-hexaene-4-carbonitrile (PubChem CID 11775830) has the molecular formula C11H7N5O and a molecular weight of 225.21 g/mol. Its IUPAC name is 13-methyl-12-oxido-2,6,7-triaza-12-azoniatricyclo[7.4.0.03,7]trideca-1,3,5,8,10,12-hexaene-4-carbonitrile.

Molecular Properties

Compound Name13-methyl-12-oxido-2,6,7-triaza-12-azoniatricyclo[7.4.0.03,7]trideca-1,3,5,8,10,12-hexaene-4-carbonitrile
PubChem CID11775830
Molecular FormulaC11H7N5O
Molecular Weight225.21 g/mol
Exact Mass225.07
IUPAC Name13-methyl-12-oxido-2,6,7-triaza-12-azoniatricyclo[7.4.0.03,7]trideca-1,3,5,8,10,12-hexaene-4-carbonitrile
SMILESCc1c2nc3c(C#N)cnn3cc2cc[n+]1[O-]
InChIInChI=1S/C11H7N5O/c1-7-10-8(2-3-16(7)17)6-15-11(14-10)9(4-12)5-13-15/h2-3,5-6H,1H3
InChIKeyRAAIKURCFYUWOR-UHFFFAOYSA-N
XLogP0.70
TPSA80.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 13-methyl-12-oxido-2,6,7-triaza-12-azoniatricyclo[7.4.0.03,7]trideca-1,3,5,8,10,12-hexaene-4-carbonitrile?
The IUPAC name of 13-methyl-12-oxido-2,6,7-triaza-12-azoniatricyclo[7.4.0.03,7]trideca-1,3,5,8,10,12-hexaene-4-carbonitrile (CID 11775830) is 13-methyl-12-oxido-2,6,7-triaza-12-azoniatricyclo[7.4.0.03,7]trideca-1,3,5,8,10,12-hexaene-4-carbonitrile.
What is the SMILES notation for 13-methyl-12-oxido-2,6,7-triaza-12-azoniatricyclo[7.4.0.03,7]trideca-1,3,5,8,10,12-hexaene-4-carbonitrile?
The canonical SMILES for 13-methyl-12-oxido-2,6,7-triaza-12-azoniatricyclo[7.4.0.03,7]trideca-1,3,5,8,10,12-hexaene-4-carbonitrile is Cc1c2nc3c(C#N)cnn3cc2cc[n+]1[O-].
What is the InChIKey of 13-methyl-12-oxido-2,6,7-triaza-12-azoniatricyclo[7.4.0.03,7]trideca-1,3,5,8,10,12-hexaene-4-carbonitrile?
The InChIKey is RAAIKURCFYUWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N5O/c1-7-10-8(2-3-16(7)17)6-15-11(14-10)9(4-12)5-13-15/h2-3,5-6H,1H3.
What are the key properties of 13-methyl-12-oxido-2,6,7-triaza-12-azoniatricyclo[7.4.0.03,7]trideca-1,3,5,8,10,12-hexaene-4-carbonitrile?
13-methyl-12-oxido-2,6,7-triaza-12-azoniatricyclo[7.4.0.03,7]trideca-1,3,5,8,10,12-hexaene-4-carbonitrile has a molecular weight of 225.21 g/mol, XLogP of 0.70, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-12-oxido-2,6,7-triaza-12-azoniatricyclo[7.4.0.03,7]trideca-1,3,5,8,10,12-hexaene-4-carbonitrile is sourced from PubChem (CID 11775830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).