5H,6H,7H-pyrrolo[1,2-a]imidazole-3-carbonyl chloride

• ChemBase ID: 90992
• Molecular Formular: C7H7ClN2O
• Molecular Mass: 170.59628
• Monoisotopic Mass: 170.02469053
• SMILES: n1c2n(c(c1)C(=O)Cl)CCC2
• Canonical SMILES: ClC(=O)c1cnc2n1CCC2
• InChI: InChI=1S/C7H7ClN2O/c8-7(11)5-4-9-6-2-1-3-10(5)6/h4H,1-3H2
• InChIKey: BXKZCOROXGEBTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H,7H-pyrrolo[1,2-a]imidazole-3-carbonyl chloride
• IUPAC Traditional name: 5H,6H,7H-pyrrolo[1,2-a]imidazole-3-carbonyl chloride
• Synonyms: 6,7-Dihydro-5H-pyrrolo[1,2-a]imidazole-3-carbonyl chloride 95%

Database IDs

• MDL Number: MFCD08235246
• PubChem SID: 162077696
• PubChem CID: 26967373

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3926322
• LogD (pH = 7.4): 0.53715694
• Log P: 0.53943324
• Molar Refractivity: 42.2377 cm^3
• Polarizability: 15.626221 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true