1-(hydroxymethyl)cyclopentane-1-carbonitrile

• ChemBase ID: 60626
• Molecular Formular: C7H11NO
• Molecular Mass: 125.16834
• Monoisotopic Mass: 125.08406398
• SMILES: C1CCC(C1)(CO)C#N
• Canonical SMILES: OCC1(CCCC1)C#N
• InChI: InChI=1S/C7H11NO/c8-5-7(6-9)3-1-2-4-7/h9H,1-4,6H2
• InChIKey: XIONVAIUILQBNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(hydroxymethyl)cyclopentane-1-carbonitrile
• IUPAC Traditional name: 1-(hydroxymethyl)cyclopentane-1-carbonitrile
• Synonyms: 1-(Hydroxymethyl)cyclopentanecarbonitrile; 1-(hydroxymethyl)cyclopentane-1-carbonitrile

Database IDs

• MDL Number: MFCD19103512
• PubChem SID: 162026367
• PubChem CID: 56687189

CALCULATED PROPERTIES

• Acid pKa: 14.4321785
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.77877986
• LogD (pH = 7.4): 0.7787798
• Log P: 0.77877986
• Molar Refractivity: 34.4999 cm^3
• Polarizability: 13.362658 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.367

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%