hepta-2,4,6-triynenitrile

C7HN — CID 21028424

IUPAChepta-2,4,6-triynenitrile
SMILESC#CC#CC#CC#N
InChIInChI=1S/C7HN/c1-2-3-4-5-6-7-8/h1H
InChIKeyXRJCSTPFBZTAPK-UHFFFAOYSA-N
MW99.09 g/mol
LogP0.15
Rot. Bonds

About hepta-2,4,6-triynenitrile

hepta-2,4,6-triynenitrile (PubChem CID 21028424) has the molecular formula C7HN and a molecular weight of 99.09 g/mol. Its IUPAC name is hepta-2,4,6-triynenitrile.

Molecular Properties

Compound Namehepta-2,4,6-triynenitrile
PubChem CID21028424
Molecular FormulaC7HN
Molecular Weight99.09 g/mol
Exact Mass99.01
IUPAC Namehepta-2,4,6-triynenitrile
SMILESC#CC#CC#CC#N
InChIInChI=1S/C7HN/c1-2-3-4-5-6-7-8/h1H
InChIKeyXRJCSTPFBZTAPK-UHFFFAOYSA-N
XLogP0.15
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.09
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hepta-2,4,6-triynenitrile?
The IUPAC name of hepta-2,4,6-triynenitrile (CID 21028424) is hepta-2,4,6-triynenitrile.
What is the SMILES notation for hepta-2,4,6-triynenitrile?
The canonical SMILES for hepta-2,4,6-triynenitrile is C#CC#CC#CC#N.
What is the InChIKey of hepta-2,4,6-triynenitrile?
The InChIKey is XRJCSTPFBZTAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7HN/c1-2-3-4-5-6-7-8/h1H.
What are the key properties of hepta-2,4,6-triynenitrile?
hepta-2,4,6-triynenitrile has a molecular weight of 99.09 g/mol, XLogP of 0.15, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-2,4,6-triynenitrile is sourced from PubChem (CID 21028424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).