methyl 4-[(hydroxyimino)methyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

• ChemBase ID: 86324
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: [nH]1c(c(c(c1C)/C=N/O)C(=O)OC)C
• Canonical SMILES: O/N=C/c1c(C)[nH]c(c1C(=O)OC)C
• InChI: InChI=1S/C9H12N2O3/c1-5-7(4-10-13)8(6(2)11-5)9(12)14-3/h4,11,13H,1-3H3
• InChIKey: QYIHBVKWVUQEOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(hydroxyimino)methyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: methyl 4-[(hydroxyimino)methyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
• Synonyms: methyl 4-(hydroxyiminomethyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate

Database IDs

• CAS Number: 175205-92-2
• MDL Number: MFCD00203868
• PubChem SID: 162073440
• PubChem CID: 5703721

CALCULATED PROPERTIES

• Acid pKa: 10.051103
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1775239
• LogD (pH = 7.4): 1.1767447
• Log P: 1.1777117
• Molar Refractivity: 53.5472 cm^3
• Polarizability: 19.297974 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true