5-amino-6-(pyrrolidin-1-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 308488
• Molecular Formular: C11H14N4O
• Molecular Mass: 218.25506
• Monoisotopic Mass: 218.11676109
• SMILES: c1(=O)[nH]c2cc(c(cc2[nH]1)N)N1CCCC1
• Canonical SMILES: Nc1cc2[nH]c(=O)[nH]c2cc1N1CCCC1
• InChI: InChI=1S/C11H14N4O/c12-7-5-8-9(14-11(16)13-8)6-10(7)15-3-1-2-4-15/h5-6H,1-4,12H2,(H2,13,14,16)
• InChIKey: MYGWVVYUBLUZEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-6-(pyrrolidin-1-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-amino-6-(pyrrolidin-1-yl)-1,3-dihydro-1,3-benzodiazol-2-one
• Synonyms: 5-amino-6-(1-pyrrolidinyl)-1,3-dihydro-2H-benzimidazol-2-one

Database IDs

• CAS Number: 1082550-33-1
• MDL Number: MFCD20502661

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.824254
• LogD (pH = 7.4): 0.8302473
• Log P: 0.8303247
• Molar Refractivity: 66.6648 cm^3
• Polarizability: 22.690546 Å^3
• Polar Surface Area: 70.39 Å^2