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

• ChemBase ID: 61750
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: C(=O)(c1[nH]ccc1)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc[nH]1)C
• InChI: InChI=1S/C7H10N2O/c1-9(2)7(10)6-4-3-5-8-6/h3-5,8H,1-2H3
• InChIKey: VZRWJMZZHDOBIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N,N-dimethyl-1H-pyrrole-2-carboxamide
• Synonyms: N,N-Dimethyl-1H-pyrrole-2-carboxamide

Database IDs

• CAS Number: 7126-47-8
• MDL Number: MFCD12923836
• PubChem SID: 162027491
• PubChem CID: 11073495

CALCULATED PROPERTIES

• Acid pKa: 13.772654
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.2711234
• LogD (pH = 7.4): 0.2711233
• Log P: 0.27112347
• Molar Refractivity: 39.5661 cm^3
• Polarizability: 14.561745 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99 °C; 97-99°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%