N-{3-[(Z)-N'-hydroxycarbamimidoyl]phenyl}cyclopropanecarboxamide

• ChemBase ID: 250019
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: C(=O)(C1CC1)Nc1cc(/C(=N/O)/N)ccc1
• Canonical SMILES: O/N=C(/c1cccc(c1)NC(=O)C1CC1)\N
• InChI: InChI=1S/C11H13N3O2/c12-10(14-16)8-2-1-3-9(6-8)13-11(15)7-4-5-7/h1-3,6-7,16H,4-5H2,(H2,12,14)(H,13,15)
• InChIKey: FKBGFJXTRPWHNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(Z)-N'-hydroxycarbamimidoyl]phenyl}cyclopropanecarboxamide
• IUPAC Traditional name: N-{3-[(Z)-N'-hydroxycarbamimidoyl]phenyl}cyclopropanecarboxamide
• Synonyms: N-{3-[amino(hydroxyimino)methyl]phenyl}cyclopropanecarboxamide

Database IDs

• MDL Number: MFCD07339039
• PubChem SID: 164305929
• PubChem CID: 9687048

CALCULATED PROPERTIES

• Acid pKa: 9.541851
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.83591413
• LogD (pH = 7.4): 0.90361416
• Log P: 0.90803915
• Molar Refractivity: 61.3424 cm^3
• Polarizability: 22.56195 Å^3
• Polar Surface Area: 87.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 0.397

Product Information

• Purity: 95%