2-isocyanohexanedinitrile

C7H7N3 — CID 162506040

IUPAC2-isocyanohexanedinitrile
SMILES[C-]#[N+]C(C#N)CCCC#N
InChIInChI=1S/C7H7N3/c1-10-7(6-9)4-2-3-5-8/h7H,2-4H2
InChIKeyCTROJWPVUQGMMY-UHFFFAOYSA-N
MW133.15 g/mol
LogP1.49
Rot. Bonds3

About 2-isocyanohexanedinitrile

2-isocyanohexanedinitrile (PubChem CID 162506040) has the molecular formula C7H7N3 and a molecular weight of 133.15 g/mol. Its IUPAC name is 2-isocyanohexanedinitrile.

Molecular Properties

Compound Name2-isocyanohexanedinitrile
PubChem CID162506040
Molecular FormulaC7H7N3
Molecular Weight133.15 g/mol
Exact Mass133.06
IUPAC Name2-isocyanohexanedinitrile
SMILES[C-]#[N+]C(C#N)CCCC#N
InChIInChI=1S/C7H7N3/c1-10-7(6-9)4-2-3-5-8/h7H,2-4H2
InChIKeyCTROJWPVUQGMMY-UHFFFAOYSA-N
XLogP1.49
TPSA51.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.15
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-isocyanohexanedinitrile?
The IUPAC name of 2-isocyanohexanedinitrile (CID 162506040) is 2-isocyanohexanedinitrile.
What is the SMILES notation for 2-isocyanohexanedinitrile?
The canonical SMILES for 2-isocyanohexanedinitrile is [C-]#[N+]C(C#N)CCCC#N.
What is the InChIKey of 2-isocyanohexanedinitrile?
The InChIKey is CTROJWPVUQGMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3/c1-10-7(6-9)4-2-3-5-8/h7H,2-4H2.
What are the key properties of 2-isocyanohexanedinitrile?
2-isocyanohexanedinitrile has a molecular weight of 133.15 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanohexanedinitrile is sourced from PubChem (CID 162506040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).