Basic information
- CAS
94109-26-9- Standard SMILES
COc1cc([N+](=O)[O-])ccc1N=NC(C(C)=O)C(=O)Nc1ccc(Cl)cc1OC- InChIKey
MHMHZXRIMSWENT-UHFFFAOYSA-N- Molecular formula
- C18H17ClN4O6
- Average molar mass
- 420.8 g/mol
- Monoisotopic mass
- 420.083662
Names & identifiers
- Preferred name
- N-(4-Chloro-2-methoxyphenyl)-2-((2-methoxy-4-nitrophenyl)azo)-3-oxobutyramide
- IUPAC
- N-(4-chloro-2-methoxyphenyl)-2-[(2-methoxy-4-nitrophenyl)diazenyl]-3-oxobutanamide
- English name
- N-(4-chloro-2-methoxyphenyl)-2-[(2-methoxy-4-nitrophenyl)azo]-3-oxobutyramide
- Molecular formula
- C18H17ClN4O6
- Molecular weight
- 420.8
Names & synonyms
94109-26-9EINECS 302-465-8N-(4-Chloro-2-methoxyphenyl)-2-((2-methoxy-4-nitrophenyl)azo)-3-oxobutyramideMHMHZXRIMSWENT-UHFFFAOYSA-NDTXSID701128327N-(4-chloro-2-methoxyphenyl)-2-[(2-methoxy-4-nitrophenyl)diazenyl]-3-oxobutanamideNS00065531N-(4-Chloro-2-methoxyphenyl)-2-[2-(2-methoxy-4-nitrophenyl)diazenyl]-3-oxobutanamideN-(4-Chloro-2-methoxyphenyl)-2-[(2-methoxy-4-nitrophenyl)azo]-3-oxobutanamideN-(4-chloro-2-methoxyphenyl)-2-[(2-methoxy-4-nitrophenyl)azo]-3-oxobutyramide
Database identifiers
- CAS
94109-26-9- PubChem CID
- 3023596
- DTXSID
DTXSID701128327- EC Number
- 302-465-8
- Nikkaji
- J318.772A
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 135 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 628
Physicochemical properties
- Boiling point
- 597.029 · 597.029±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.408 · 1.408±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 0.635 · 0.635±0.59(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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