{amino[3-(1H-pyrrol-1-yl)phenyl]methylidene}amino 2-chloroacetate

• ChemBase ID: 86473
• Molecular Formular: C13H12ClN3O2
• Molecular Mass: 277.70628
• Monoisotopic Mass: 277.06180432
• SMILES: n1(c2cccc(c2)/C(=N/OC(=O)CCl)/N)cccc1
• Canonical SMILES: ClCC(=O)O/N=C(/c1cccc(c1)n1cccc1)\N
• InChI: InChI=1S/C13H12ClN3O2/c14-9-12(18)19-16-13(15)10-4-3-5-11(8-10)17-6-1-2-7-17/h1-8H,9H2,(H2,15,16)
• InChIKey: ARVKPHSIAHYQKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {amino[3-(1H-pyrrol-1-yl)phenyl]methylidene}amino 2-chloroacetate
• IUPAC Traditional name: {amino[3-(pyrrol-1-yl)phenyl]methylidene}amino 2-chloroacetate
• Synonyms: O1-(2-chloroacetyl)-3-(1H-pyrrol-1-yl)benzene-1-carbohydroximamide

Database IDs

• MDL Number: MFCD00177444
• PubChem SID: 162073589
• PubChem CID: 9583050

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.402998
• LogD (pH = 7.4): 2.41613
• Log P: 2.4163
• Molar Refractivity: 82.7373 cm^3
• Polarizability: 28.280464 Å^3
• Polar Surface Area: 69.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true