ethyl 1-isocyanatocyclopentane-1-carboxylate

• ChemBase ID: 245748
• Molecular Formular: C9H13NO3
• Molecular Mass: 183.20442
• Monoisotopic Mass: 183.08954328
• SMILES: C(=NC1(C(=O)OCC)CCCC1)=O
• Canonical SMILES: CCOC(=O)C1(CCCC1)N=C=O
• InChI: InChI=1S/C9H13NO3/c1-2-13-8(12)9(10-7-11)5-3-4-6-9/h2-6H2,1H3
• InChIKey: XCDBGFZEBYVFDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD23144141
• PubChem SID: 164301658
• PubChem CID: 71757792

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5209148
• LogD (pH = 7.4): 1.5209148
• Log P: 1.5209148
• Molar Refractivity: 45.3935 cm^3
• Polarizability: 17.905838 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.406

Product Information

• Purity: 95%