propyl 1-isocyanatocyclopentane-1-carboxylate

• ChemBase ID: 245749
• Molecular Formular: C10H15NO3
• Molecular Mass: 197.231
• Monoisotopic Mass: 197.10519335
• SMILES: C(=NC1(C(=O)OCCC)CCCC1)=O
• Canonical SMILES: CCCOC(=O)C1(CCCC1)N=C=O
• InChI: InChI=1S/C10H15NO3/c1-2-7-14-9(13)10(11-8-12)5-3-4-6-10/h2-7H2,1H3
• InChIKey: LTKAEOPWSKIQMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 1-isocyanatocyclopentane-1-carboxylate
• IUPAC Traditional name: propyl 1-isocyanatocyclopentane-1-carboxylate
• Synonyms: propyl 1-isocyanatocyclopentane-1-carboxylate

Database IDs

• MDL Number: MFCD23144142
• PubChem SID: 164301659
• PubChem CID: 71757793

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0434372
• LogD (pH = 7.4): 2.0434372
• Log P: 2.0434372
• Molar Refractivity: 49.9175 cm^3
• Polarizability: 19.732063 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.935

Product Information

• Purity: 95%