4-isocyanopentanenitrile

C6H8N2 — CID 59944651

IUPAC4-isocyanopentanenitrile
SMILES[C-]#[N+]C(C)CCC#N
InChIInChI=1S/C6H8N2/c1-6(8-2)4-3-5-7/h6H,3-4H2,1H3
InChIKeyMIKXETSIFPOBSB-UHFFFAOYSA-N
MW108.14 g/mol
LogP1.60
Rot. Bonds2

About 4-isocyanopentanenitrile

4-isocyanopentanenitrile (PubChem CID 59944651) has the molecular formula C6H8N2 and a molecular weight of 108.14 g/mol. Its IUPAC name is 4-isocyanopentanenitrile.

Molecular Properties

Compound Name4-isocyanopentanenitrile
PubChem CID59944651
Molecular FormulaC6H8N2
Molecular Weight108.14 g/mol
Exact Mass108.07
IUPAC Name4-isocyanopentanenitrile
SMILES[C-]#[N+]C(C)CCC#N
InChIInChI=1S/C6H8N2/c1-6(8-2)4-3-5-7/h6H,3-4H2,1H3
InChIKeyMIKXETSIFPOBSB-UHFFFAOYSA-N
XLogP1.60
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.14
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-isocyanopentanenitrile?
The IUPAC name of 4-isocyanopentanenitrile (CID 59944651) is 4-isocyanopentanenitrile.
What is the SMILES notation for 4-isocyanopentanenitrile?
The canonical SMILES for 4-isocyanopentanenitrile is [C-]#[N+]C(C)CCC#N.
What is the InChIKey of 4-isocyanopentanenitrile?
The InChIKey is MIKXETSIFPOBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2/c1-6(8-2)4-3-5-7/h6H,3-4H2,1H3.
What are the key properties of 4-isocyanopentanenitrile?
4-isocyanopentanenitrile has a molecular weight of 108.14 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanopentanenitrile is sourced from PubChem (CID 59944651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).