8-isocyanooctanenitrile

C9H14N2 — CID 88530482

IUPAC8-isocyanooctanenitrile
SMILES[C-]#[N+]CCCCCCCC#N
InChIInChI=1S/C9H14N2/c1-11-9-7-5-3-2-4-6-8-10/h2-7,9H2
InChIKeyQYFNGSOIXBKXII-UHFFFAOYSA-N
MW150.22 g/mol
LogP2.77
Rot. Bonds6

About 8-isocyanooctanenitrile

8-isocyanooctanenitrile (PubChem CID 88530482) has the molecular formula C9H14N2 and a molecular weight of 150.22 g/mol. Its IUPAC name is 8-isocyanooctanenitrile.

Molecular Properties

Compound Name8-isocyanooctanenitrile
PubChem CID88530482
Molecular FormulaC9H14N2
Molecular Weight150.22 g/mol
Exact Mass150.12
IUPAC Name8-isocyanooctanenitrile
SMILES[C-]#[N+]CCCCCCCC#N
InChIInChI=1S/C9H14N2/c1-11-9-7-5-3-2-4-6-8-10/h2-7,9H2
InChIKeyQYFNGSOIXBKXII-UHFFFAOYSA-N
XLogP2.77
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-isocyanooctanenitrile?
The IUPAC name of 8-isocyanooctanenitrile (CID 88530482) is 8-isocyanooctanenitrile.
What is the SMILES notation for 8-isocyanooctanenitrile?
The canonical SMILES for 8-isocyanooctanenitrile is [C-]#[N+]CCCCCCCC#N.
What is the InChIKey of 8-isocyanooctanenitrile?
The InChIKey is QYFNGSOIXBKXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2/c1-11-9-7-5-3-2-4-6-8-10/h2-7,9H2.
What are the key properties of 8-isocyanooctanenitrile?
8-isocyanooctanenitrile has a molecular weight of 150.22 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-isocyanooctanenitrile is sourced from PubChem (CID 88530482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).