2-amino-1-[(2,6-dichlorophenyl)methyl]-4,5-dimethyl-1H-pyrrole-3-carbonitrile

• ChemBase ID: 101972
• Molecular Formular: C14H13Cl2N3
• Molecular Mass: 294.17912
• Monoisotopic Mass: 293.04865279
• SMILES: n1(c(c(c(c1C)C)C#N)N)Cc1c(Cl)cccc1Cl
• Canonical SMILES: N#Cc1c(N)n(c(c1C)C)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C14H13Cl2N3/c1-8-9(2)19(14(18)10(8)6-17)7-11-12(15)4-3-5-13(11)16/h3-5H,7,18H2,1-2H3
• InChIKey: VYUGPVYONONYRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-[(2,6-dichlorophenyl)methyl]-4,5-dimethyl-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 2-amino-1-[(2,6-dichlorophenyl)methyl]-4,5-dimethylpyrrole-3-carbonitrile
• Synonyms: 2-amino-1-(2,6-dichlorobenzyl)-4,5-dimethyl-1H-pyrrole-3-carbonitrile

Database IDs

• CAS Number: 263015-52-7
• MDL Number: MFCD00207997
• PubChem SID: 162088412
• PubChem CID: 2743857

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0387616
• LogD (pH = 7.4): 4.0388117
• Log P: 4.0388126
• Molar Refractivity: 79.8019 cm^3
• Polarizability: 29.648935 Å^3
• Polar Surface Area: 54.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%