(1-isocyanatoethyl)cyclopropane

• ChemBase ID: 245141
• Molecular Formular: C6H9NO
• Molecular Mass: 111.14176
• Monoisotopic Mass: 111.06841391
• SMILES: C(=NC(C1CC1)C)=O
• Canonical SMILES: CC(C1CC1)N=C=O
• InChI: InChI=1S/C6H9NO/c1-5(7-4-8)6-2-3-6/h5-6H,2-3H2,1H3
• InChIKey: CCUKTYMNNZTPJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-isocyanatoethyl)cyclopropane
• IUPAC Traditional name: (1-isocyanatoethyl)cyclopropane
• Synonyms: (1-isocyanatoethyl)cyclopropane

Database IDs

• MDL Number: MFCD18269677
• PubChem SID: 164301051
• PubChem CID: 20434518

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1545328
• LogD (pH = 7.4): 1.1545328
• Log P: 1.1545328
• Molar Refractivity: 29.699 cm^3
• Polarizability: 11.557993 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.828

Product Information

• Purity: 95%