2-ethyl-2-isocyanatohexanenitrile

C9H14N2O — CID 115556873

IUPAC2-ethyl-2-isocyanatohexanenitrile
SMILESCCCCC(C#N)(CC)N=C=O
InChIInChI=1S/C9H14N2O/c1-3-5-6-9(4-2,7-10)11-8-12/h3-6H2,1-2H3
InChIKeyCRPDLAGVEVCJSK-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.18
Rot. Bonds5

About 2-ethyl-2-isocyanatohexanenitrile

2-ethyl-2-isocyanatohexanenitrile (PubChem CID 115556873) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 2-ethyl-2-isocyanatohexanenitrile.

Molecular Properties

Compound Name2-ethyl-2-isocyanatohexanenitrile
PubChem CID115556873
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name2-ethyl-2-isocyanatohexanenitrile
SMILESCCCCC(C#N)(CC)N=C=O
InChIInChI=1S/C9H14N2O/c1-3-5-6-9(4-2,7-10)11-8-12/h3-6H2,1-2H3
InChIKeyCRPDLAGVEVCJSK-UHFFFAOYSA-N
XLogP2.18
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-isocyanatohexanenitrile?
The IUPAC name of 2-ethyl-2-isocyanatohexanenitrile (CID 115556873) is 2-ethyl-2-isocyanatohexanenitrile.
What is the SMILES notation for 2-ethyl-2-isocyanatohexanenitrile?
The canonical SMILES for 2-ethyl-2-isocyanatohexanenitrile is CCCCC(C#N)(CC)N=C=O.
What is the InChIKey of 2-ethyl-2-isocyanatohexanenitrile?
The InChIKey is CRPDLAGVEVCJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-3-5-6-9(4-2,7-10)11-8-12/h3-6H2,1-2H3.
What are the key properties of 2-ethyl-2-isocyanatohexanenitrile?
2-ethyl-2-isocyanatohexanenitrile has a molecular weight of 166.22 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-isocyanatohexanenitrile is sourced from PubChem (CID 115556873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).