1-isocyanato-3-methylcyclopentane-1-carbonitrile

C8H10N2O — CID 82885303

IUPAC1-isocyanato-3-methylcyclopentane-1-carbonitrile
SMILESCC1CCC(C#N)(N=C=O)C1
InChIInChI=1S/C8H10N2O/c1-7-2-3-8(4-7,5-9)10-6-11/h7H,2-4H2,1H3
InChIKeyCFOKQMIJLFZTKZ-UHFFFAOYSA-N
MW150.18 g/mol
LogP1.40
Rot. Bonds1

About 1-isocyanato-3-methylcyclopentane-1-carbonitrile

1-isocyanato-3-methylcyclopentane-1-carbonitrile (PubChem CID 82885303) has the molecular formula C8H10N2O and a molecular weight of 150.18 g/mol. Its IUPAC name is 1-isocyanato-3-methylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-isocyanato-3-methylcyclopentane-1-carbonitrile
PubChem CID82885303
Molecular FormulaC8H10N2O
Molecular Weight150.18 g/mol
Exact Mass150.08
IUPAC Name1-isocyanato-3-methylcyclopentane-1-carbonitrile
SMILESCC1CCC(C#N)(N=C=O)C1
InChIInChI=1S/C8H10N2O/c1-7-2-3-8(4-7,5-9)10-6-11/h7H,2-4H2,1H3
InChIKeyCFOKQMIJLFZTKZ-UHFFFAOYSA-N
XLogP1.40
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 51.40
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 1-isocyanato-3-methylcyclopentane-1-carbonitrile?
The IUPAC name of 1-isocyanato-3-methylcyclopentane-1-carbonitrile (CID 82885303) is 1-isocyanato-3-methylcyclopentane-1-carbonitrile.
What is the SMILES notation for 1-isocyanato-3-methylcyclopentane-1-carbonitrile?
The canonical SMILES for 1-isocyanato-3-methylcyclopentane-1-carbonitrile is CC1CCC(C#N)(N=C=O)C1.
What is the InChIKey of 1-isocyanato-3-methylcyclopentane-1-carbonitrile?
The InChIKey is CFOKQMIJLFZTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O/c1-7-2-3-8(4-7,5-9)10-6-11/h7H,2-4H2,1H3.
What are the key properties of 1-isocyanato-3-methylcyclopentane-1-carbonitrile?
1-isocyanato-3-methylcyclopentane-1-carbonitrile has a molecular weight of 150.18 g/mol, XLogP of 1.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-3-methylcyclopentane-1-carbonitrile is sourced from PubChem (CID 82885303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).