4-isocyano-8-methyl-10-oxido-5,8-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

C12H8N4O — CID 58266690

IUPAC4-isocyano-8-methyl-10-oxido-5,8-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILES[C-]#[N+]c1cc2c3ccc[n+]([O-])c3n(C)c2cn1
InChIInChI=1S/C12H8N4O/c1-13-11-6-9-8-4-3-5-16(17)12(8)15(2)10(9)7-14-11/h3-7H,2H3
InChIKeyGPKUIXQMTANPEA-UHFFFAOYSA-N
MW224.22 g/mol
LogP1.91
Rot. Bonds

About 4-isocyano-8-methyl-10-oxido-5,8-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

4-isocyano-8-methyl-10-oxido-5,8-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (PubChem CID 58266690) has the molecular formula C12H8N4O and a molecular weight of 224.22 g/mol. Its IUPAC name is 4-isocyano-8-methyl-10-oxido-5,8-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.

Molecular Properties

Compound Name4-isocyano-8-methyl-10-oxido-5,8-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
PubChem CID58266690
Molecular FormulaC12H8N4O
Molecular Weight224.22 g/mol
Exact Mass224.07
IUPAC Name4-isocyano-8-methyl-10-oxido-5,8-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILES[C-]#[N+]c1cc2c3ccc[n+]([O-])c3n(C)c2cn1
InChIInChI=1S/C12H8N4O/c1-13-11-6-9-8-4-3-5-16(17)12(8)15(2)10(9)7-14-11/h3-7H,2H3
InChIKeyGPKUIXQMTANPEA-UHFFFAOYSA-N
XLogP1.91
TPSA49.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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 4-isocyano-8-methyl-10-oxido-5,8-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The IUPAC name of 4-isocyano-8-methyl-10-oxido-5,8-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (CID 58266690) is 4-isocyano-8-methyl-10-oxido-5,8-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.
What is the SMILES notation for 4-isocyano-8-methyl-10-oxido-5,8-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The canonical SMILES for 4-isocyano-8-methyl-10-oxido-5,8-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is [C-]#[N+]c1cc2c3ccc[n+]([O-])c3n(C)c2cn1.
What is the InChIKey of 4-isocyano-8-methyl-10-oxido-5,8-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The InChIKey is GPKUIXQMTANPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O/c1-13-11-6-9-8-4-3-5-16(17)12(8)15(2)10(9)7-14-11/h3-7H,2H3.
What are the key properties of 4-isocyano-8-methyl-10-oxido-5,8-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
4-isocyano-8-methyl-10-oxido-5,8-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene has a molecular weight of 224.22 g/mol, XLogP of 1.91, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-8-methyl-10-oxido-5,8-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is sourced from PubChem (CID 58266690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).