1-isocyanatocyclopentane-1-carbonitrile

C7H8N2O — CID 22163505

IUPAC1-isocyanatocyclopentane-1-carbonitrile
SMILESN#CC1(N=C=O)CCCC1
InChIInChI=1S/C7H8N2O/c8-5-7(9-6-10)3-1-2-4-7/h1-4H2
InChIKeyFMMNPDVBITXZDL-UHFFFAOYSA-N
MW136.15 g/mol
LogP1.16
Rot. Bonds1

About 1-isocyanatocyclopentane-1-carbonitrile

1-isocyanatocyclopentane-1-carbonitrile (PubChem CID 22163505) has the molecular formula C7H8N2O and a molecular weight of 136.15 g/mol. Its IUPAC name is 1-isocyanatocyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-isocyanatocyclopentane-1-carbonitrile
PubChem CID22163505
Molecular FormulaC7H8N2O
Molecular Weight136.15 g/mol
Exact Mass136.06
IUPAC Name1-isocyanatocyclopentane-1-carbonitrile
SMILESN#CC1(N=C=O)CCCC1
InChIInChI=1S/C7H8N2O/c8-5-7(9-6-10)3-1-2-4-7/h1-4H2
InChIKeyFMMNPDVBITXZDL-UHFFFAOYSA-N
XLogP1.16
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 51.16
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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Related Compounds

2-Isocyanatocyclopentane-1-carbonitrile
CID 57606231
2-Cyclopentyl-2-isocyanatopropanenitrile
CID 82884413
1-Isocyanato-3,3-dimethylcyclopentane-1-carbonitrile
CID 82884793
1-Isocyanato-3-methylcyclopentane-1-carbonitrile
CID 82885303
2-Ethyl-2-isocyanatopentanenitrile
CID 108423405
2-Ethyl-2-isocyanatohexanenitrile
CID 115556873

Frequently Asked Questions

What is the IUPAC name of 1-isocyanatocyclopentane-1-carbonitrile?
The IUPAC name of 1-isocyanatocyclopentane-1-carbonitrile (CID 22163505) is 1-isocyanatocyclopentane-1-carbonitrile.
What is the SMILES notation for 1-isocyanatocyclopentane-1-carbonitrile?
The canonical SMILES for 1-isocyanatocyclopentane-1-carbonitrile is N#CC1(N=C=O)CCCC1.
What is the InChIKey of 1-isocyanatocyclopentane-1-carbonitrile?
The InChIKey is FMMNPDVBITXZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O/c8-5-7(9-6-10)3-1-2-4-7/h1-4H2.
What are the key properties of 1-isocyanatocyclopentane-1-carbonitrile?
1-isocyanatocyclopentane-1-carbonitrile has a molecular weight of 136.15 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanatocyclopentane-1-carbonitrile is sourced from PubChem (CID 22163505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).