octa-2,4,6-triynenitrile

C8H3N — CID 57469324

IUPACocta-2,4,6-triynenitrile
SMILESCC#CC#CC#CC#N
InChIInChI=1S/C8H3N/c1-2-3-4-5-6-7-8-9/h1H3
InChIKeyDHPXVNMVXDJNGW-UHFFFAOYSA-N
MW113.12 g/mol
LogP0.54
Rot. Bonds

About octa-2,4,6-triynenitrile

octa-2,4,6-triynenitrile (PubChem CID 57469324) has the molecular formula C8H3N and a molecular weight of 113.12 g/mol. Its IUPAC name is octa-2,4,6-triynenitrile.

Molecular Properties

Compound Nameocta-2,4,6-triynenitrile
PubChem CID57469324
Molecular FormulaC8H3N
Molecular Weight113.12 g/mol
Exact Mass113.03
IUPAC Nameocta-2,4,6-triynenitrile
SMILESCC#CC#CC#CC#N
InChIInChI=1S/C8H3N/c1-2-3-4-5-6-7-8-9/h1H3
InChIKeyDHPXVNMVXDJNGW-UHFFFAOYSA-N
XLogP0.54
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.12
LogP ≤ 50.54
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 octa-2,4,6-triynenitrile?
The IUPAC name of octa-2,4,6-triynenitrile (CID 57469324) is octa-2,4,6-triynenitrile.
What is the SMILES notation for octa-2,4,6-triynenitrile?
The canonical SMILES for octa-2,4,6-triynenitrile is CC#CC#CC#CC#N.
What is the InChIKey of octa-2,4,6-triynenitrile?
The InChIKey is DHPXVNMVXDJNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3N/c1-2-3-4-5-6-7-8-9/h1H3.
What are the key properties of octa-2,4,6-triynenitrile?
octa-2,4,6-triynenitrile has a molecular weight of 113.12 g/mol, XLogP of 0.54, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octa-2,4,6-triynenitrile is sourced from PubChem (CID 57469324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).