6-(4-amino-3-nitrophenyl)-5-methyl-4,5-dihydropyridazin-3(2H)-one
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Basic information
- CAS
111789-90-3- Standard SMILES
CC1CC(=O)NN=C1c1ccc(N)c([N+](=O)[O-])c1- InChIKey
QABZKECKKQKKQZ-UHFFFAOYSA-N- Molecular formula
- C11H12N4O3
- Average molar mass
- 248.24 g/mol
- Monoisotopic mass
- 248.09094024
Names & identifiers
- Preferred name
- 6-(4-amino-3-nitrophenyl)-5-methyl-4,5-dihydropyridazin-3(2H)-one
- IUPAC
- 3-(4-amino-3-nitrophenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one
- English name
- PiMobendan N-2
- Molecular formula
- C11H12N4O3
- Molecular weight
- 248.24
Names & synonyms
111789-90-36-(4-amino-3-nitrophenyl)-5-methyl-4,5-dihydropyridazin-3(2H)-one3-(4-amino-3-nitrophenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one6-(4-amino-3-nitrophenyl)-5-methyl-2,3,4,5-tetrahydropyridazin-3-oneMLS000569138QABZKECKKQKKQZ-UHFFFAOYSA-NProbes2_000454Cambridge id 5144062CBDivE_003028SCHEMBL5332160CHEMBL1546066SCHEMBL30093776
Show more names
PiMobendan N-26-(4-amlno-3-nllrophenyl)-5-methyl-4,5-dihydropyridazin-3(2H)-one3(2H)-Pyridazinone, 6-(4-amino-3-nitrophenyl)-4,5-dihydro-5-methyl3-(4-amino-3-nitrophenyl)-4-methyl-4,5-dihydro-1~{H}-pyridazin-6-one
DTXSID50389357REGID_for_CID_3111187HMS2550C216-(4-Amino-3-nitro-phenyl)-5-methyl-4,5-dihydro-2H-pyridazin-3-oneAKOS000522828AKOS016875173EBC-145238SMR000175388
Database identifiers
- CAS
111789-90-3- PubChem CID
- 3111187
- DTXSID
DTXSID50389357- ChEMBL
CHEMBL1546066
Properties
Computed structural propertiesFilling in
- XLogP
- 1.2
- Topological polar surface area
- 113 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 390
Physicochemical properties
- Density
- 1.54 · 1.54±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 13.3 · 13.30±0.60(Predicted)
Related reactions
4 records
Compound notes
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