4-iodo-N,N-dimethyl-1H-pyrrole-2-carboxamide

• ChemBase ID: 44520
• Molecular Formular: C7H9IN2O
• Molecular Mass: 264.06363
• Monoisotopic Mass: 263.97596092
• SMILES: c1(C(=O)N(C)C)cc(c[nH]1)I
• Canonical SMILES: CN(C(=O)c1[nH]cc(c1)I)C
• InChI: InChI=1S/C7H9IN2O/c1-10(2)7(11)6-3-5(8)4-9-6/h3-4,9H,1-2H3
• InChIKey: CUXDOSZOJONZAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-N,N-dimethyl-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: 4-iodo-N,N-dimethyl-1H-pyrrole-2-carboxamide
• Synonyms: 4-Iodo-N,N-dimethyl-1H-pyrrole-2-carboxamide

Database IDs

• MDL Number: MFCD11553066
• PubChem SID: 162049283
• PubChem CID: 36995504

CALCULATED PROPERTIES

• Acid pKa: 12.446318
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2000679
• LogD (pH = 7.4): 1.2000642
• Log P: 1.200068
• Molar Refractivity: 52.9286 cm^3
• Polarizability: 19.867268 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 182 °C; 181-182°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%