Basic information
- CAS
663197-31-7- Standard SMILES
Cc1nc2cc(N=Cc3cccc([N+](=O)[O-])c3O)ccc2n1Cc1ccccc1- InChIKey
HDISJIQXNHTUGC-UHFFFAOYSA-N- Molecular formula
- C22H18N4O3
- Average molar mass
- 386.4 g/mol
Names & identifiers
- Preferred name
- 2-{[(1-benzyl-2-methyl-1H-benzimidazol-5-yl)imino]methyl}-6-nitrophenol
- IUPAC
- 2-[(1-benzyl-2-methylbenzimidazol-5-yl)iminomethyl]-6-nitrophenol
- English name
- 2-{[(1-benzyl-2-methyl-1H-benzimidazol-5-yl)imino]methyl}-6-nitrophenol
- Molecular formula
- C22H18N4O3
- Molecular weight
- 386.4
Names & synonyms
AE-848/111041142-{[(1-benzyl-2-methyl-1H-benzimidazol-5-yl)imino]methyl}-6-nitrophenol
Database identifiers
- CAS
663197-31-7
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 96.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 589
Physicochemical properties
- Boiling point
- 609.485 · 609.485±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.312 · 1.312±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 5.188 · 5.188±0.26(predicted)
Chemistry & industry
Suppliers1 total
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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