2-cyclopentyl-2-isocyanatopropanenitrile

C9H12N2O — CID 82884413

IUPAC2-cyclopentyl-2-isocyanatopropanenitrile
SMILESCC(C#N)(N=C=O)C1CCCC1
InChIInChI=1S/C9H12N2O/c1-9(6-10,11-7-12)8-4-2-3-5-8/h8H,2-5H2,1H3
InChIKeyOQIXXHIQEWHFIJ-UHFFFAOYSA-N
MW164.21 g/mol
LogP1.79
Rot. Bonds2

About 2-cyclopentyl-2-isocyanatopropanenitrile

2-cyclopentyl-2-isocyanatopropanenitrile (PubChem CID 82884413) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 2-cyclopentyl-2-isocyanatopropanenitrile.

Molecular Properties

Compound Name2-cyclopentyl-2-isocyanatopropanenitrile
PubChem CID82884413
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name2-cyclopentyl-2-isocyanatopropanenitrile
SMILESCC(C#N)(N=C=O)C1CCCC1
InChIInChI=1S/C9H12N2O/c1-9(6-10,11-7-12)8-4-2-3-5-8/h8H,2-5H2,1H3
InChIKeyOQIXXHIQEWHFIJ-UHFFFAOYSA-N
XLogP1.79
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.79
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-cyclopentyl-2-isocyanatopropanenitrile?
The IUPAC name of 2-cyclopentyl-2-isocyanatopropanenitrile (CID 82884413) is 2-cyclopentyl-2-isocyanatopropanenitrile.
What is the SMILES notation for 2-cyclopentyl-2-isocyanatopropanenitrile?
The canonical SMILES for 2-cyclopentyl-2-isocyanatopropanenitrile is CC(C#N)(N=C=O)C1CCCC1.
What is the InChIKey of 2-cyclopentyl-2-isocyanatopropanenitrile?
The InChIKey is OQIXXHIQEWHFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c1-9(6-10,11-7-12)8-4-2-3-5-8/h8H,2-5H2,1H3.
What are the key properties of 2-cyclopentyl-2-isocyanatopropanenitrile?
2-cyclopentyl-2-isocyanatopropanenitrile has a molecular weight of 164.21 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-2-isocyanatopropanenitrile is sourced from PubChem (CID 82884413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).