methyl 3-cyano-1-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

• ChemBase ID: 65987
• Molecular Formular: C11H9N3O2
• Molecular Mass: 215.20806
• Monoisotopic Mass: 215.06947654
• SMILES: c12n(cc(c1cc(C(=O)OC)cn2)C#N)C
• Canonical SMILES: COC(=O)c1cnc2c(c1)c(C#N)cn2C
• InChI: InChI=1S/C11H9N3O2/c1-14-6-8(4-12)9-3-7(11(15)16-2)5-13-10(9)14/h3,5-6H,1-2H3
• InChIKey: SRKVUBMQUDUCNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-cyano-1-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• IUPAC Traditional name: methyl 3-cyano-1-methylpyrrolo[2,3-b]pyridine-5-carboxylate
• Synonyms: Methyl 3-cyano-1-methyl-1H-pyrrolo-[2,3-b]pyridine-5-carboxylate; methyl 3-cyano-1-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

Database IDs

• MDL Number: MFCD22126104
• PubChem SID: 162031726
• PubChem CID: 66545104

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3050426
• LogD (pH = 7.4): 1.3050466
• Log P: 1.3050467
• Molar Refractivity: 57.5838 cm^3
• Polarizability: 22.011324 Å^3
• Polar Surface Area: 67.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 176 °C; 175-176°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%