5H,6H,7H-pyrrolo[1,2-a]imidazole-2-carbaldehyde

• ChemBase ID: 77775
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: n1c2CCCn2cc1C=O
• Canonical SMILES: O=Cc1cn2c(n1)CCC2
• InChI: InChI=1S/C7H8N2O/c10-5-6-4-9-3-1-2-7(9)8-6/h4-5H,1-3H2
• InChIKey: IFOAVNDPIZTQMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H,7H-pyrrolo[1,2-a]imidazole-2-carbaldehyde
• IUPAC Traditional name: 5H,6H,7H-pyrrolo[1,2-a]imidazole-2-carbaldehyde
• Synonyms: 6,7-Dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxaldehyde

Database IDs

• CAS Number: 623564-38-5
• MDL Number: MFCD11035720
• PubChem SID: 162042644
• PubChem CID: 21941426

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6261461
• LogD (pH = 7.4): 0.81253755
• Log P: 0.815565
• Molar Refractivity: 37.4443 cm^3
• Polarizability: 13.703673 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant