1-isocyanohexa-1,3,5-triyne

C7HN — CID 21041903

IUPAC1-isocyanohexa-1,3,5-triyne
SMILES[C-]#[N+]C#CC#CC#C
InChIInChI=1S/C7HN/c1-3-4-5-6-7-8-2/h1H
InChIKeyOVNYLUFPVMZWSP-UHFFFAOYSA-N
MW99.09 g/mol
LogP0.50
Rot. Bonds

About 1-isocyanohexa-1,3,5-triyne

1-isocyanohexa-1,3,5-triyne (PubChem CID 21041903) has the molecular formula C7HN and a molecular weight of 99.09 g/mol. Its IUPAC name is 1-isocyanohexa-1,3,5-triyne.

Molecular Properties

Compound Name1-isocyanohexa-1,3,5-triyne
PubChem CID21041903
Molecular FormulaC7HN
Molecular Weight99.09 g/mol
Exact Mass99.01
IUPAC Name1-isocyanohexa-1,3,5-triyne
SMILES[C-]#[N+]C#CC#CC#C
InChIInChI=1S/C7HN/c1-3-4-5-6-7-8-2/h1H
InChIKeyOVNYLUFPVMZWSP-UHFFFAOYSA-N
XLogP0.50
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.09
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-isocyanohexa-1,3,5-triyne with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-isocyanohexa-1,3,5-triyne?
The IUPAC name of 1-isocyanohexa-1,3,5-triyne (CID 21041903) is 1-isocyanohexa-1,3,5-triyne.
What is the SMILES notation for 1-isocyanohexa-1,3,5-triyne?
The canonical SMILES for 1-isocyanohexa-1,3,5-triyne is [C-]#[N+]C#CC#CC#C.
What is the InChIKey of 1-isocyanohexa-1,3,5-triyne?
The InChIKey is OVNYLUFPVMZWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7HN/c1-3-4-5-6-7-8-2/h1H.
What are the key properties of 1-isocyanohexa-1,3,5-triyne?
1-isocyanohexa-1,3,5-triyne has a molecular weight of 99.09 g/mol, XLogP of 0.50, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanohexa-1,3,5-triyne is sourced from PubChem (CID 21041903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).