3-amino-6-nitro-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

• ChemBase ID: 285605
• Molecular Formular: C11H10N4O3
• Molecular Mass: 246.2221
• Monoisotopic Mass: 246.0752902
• SMILES: n12c(nc3c(c1=O)ccc([N+](=O)[O-])c3)C(CC2)N
• Canonical SMILES: NC1CCn2c1nc1cc(ccc1c2=O)[N+](=O)[O-]
• InChI: InChI=1S/C11H10N4O3/c12-8-3-4-14-10(8)13-9-5-6(15(17)18)1-2-7(9)11(14)16/h1-2,5,8H,3-4,12H2
• InChIKey: OSODITNBZWTFHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-6-nitro-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one
• IUPAC Traditional name: 3-amino-6-nitro-1H,2H,3H-pyrrolo[2,1-b]quinazolin-9-one
• Synonyms: 3-amino-6-nitro-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

Database IDs

• MDL Number: MFCD21602573
• PubChem SID: 180671136
• PubChem CID: 73994721

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3180683
• LogD (pH = 7.4): -0.6265494
• Log P: 0.113362
• Molar Refractivity: 65.6127 cm^3
• Polarizability: 23.258339 Å^3
• Polar Surface Area: 104.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.714

Product Information

• Purity: 95%