methyl 1-isocyanatocyclopentane-1-carboxylate

• ChemBase ID: 245747
• Molecular Formular: C8H11NO3
• Molecular Mass: 169.17784
• Monoisotopic Mass: 169.07389322
• SMILES: C(=NC1(C(=O)OC)CCCC1)=O
• Canonical SMILES: COC(=O)C1(CCCC1)N=C=O
• InChI: InChI=1S/C8H11NO3/c1-12-7(11)8(9-6-10)4-2-3-5-8/h2-5H2,1H3
• InChIKey: RDUCEMHGYXGMQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD23144140
• PubChem SID: 164301657
• PubChem CID: 71757791

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1641068
• LogD (pH = 7.4): 1.1641068
• Log P: 1.1641068
• Molar Refractivity: 40.6449 cm^3
• Polarizability: 16.083313 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.877

Product Information

• Purity: 95%