1-isocyanoocta-1,3,5,7-tetrayne

C9HN — CID 86174666

IUPAC1-isocyanoocta-1,3,5,7-tetrayne
SMILES[C-]#[N+]C#CC#CC#CC#C
InChIInChI=1S/C9HN/c1-3-4-5-6-7-8-9-10-2/h1H
InChIKeySCKDZCRFKBYJPT-UHFFFAOYSA-N
MW123.11 g/mol
LogP0.51
Rot. Bonds

About 1-isocyanoocta-1,3,5,7-tetrayne

1-isocyanoocta-1,3,5,7-tetrayne (PubChem CID 86174666) has the molecular formula C9HN and a molecular weight of 123.11 g/mol. Its IUPAC name is 1-isocyanoocta-1,3,5,7-tetrayne.

Molecular Properties

Compound Name1-isocyanoocta-1,3,5,7-tetrayne
PubChem CID86174666
Molecular FormulaC9HN
Molecular Weight123.11 g/mol
Exact Mass123.01
IUPAC Name1-isocyanoocta-1,3,5,7-tetrayne
SMILES[C-]#[N+]C#CC#CC#CC#C
InChIInChI=1S/C9HN/c1-3-4-5-6-7-8-9-10-2/h1H
InChIKeySCKDZCRFKBYJPT-UHFFFAOYSA-N
XLogP0.51
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.11
LogP ≤ 50.51
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-isocyanoocta-1,3,5,7-tetrayne?
The IUPAC name of 1-isocyanoocta-1,3,5,7-tetrayne (CID 86174666) is 1-isocyanoocta-1,3,5,7-tetrayne.
What is the SMILES notation for 1-isocyanoocta-1,3,5,7-tetrayne?
The canonical SMILES for 1-isocyanoocta-1,3,5,7-tetrayne is [C-]#[N+]C#CC#CC#CC#C.
What is the InChIKey of 1-isocyanoocta-1,3,5,7-tetrayne?
The InChIKey is SCKDZCRFKBYJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9HN/c1-3-4-5-6-7-8-9-10-2/h1H.
What are the key properties of 1-isocyanoocta-1,3,5,7-tetrayne?
1-isocyanoocta-1,3,5,7-tetrayne has a molecular weight of 123.11 g/mol, XLogP of 0.51, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanoocta-1,3,5,7-tetrayne is sourced from PubChem (CID 86174666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).