N-(5-(Allyl(2-cyanoethyl)amino)-2-((2-chloro-4,6-dinitrophenyl)azo)-4-methoxyphenyl)acetamide
Basic information
- CAS
79295-92-4- Standard SMILES
C=CCN(CCC#N)c1cc(NC(C)=O)c(N=Nc2c(Cl)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC- InChIKey
OFBABPXIQMIOFF-UHFFFAOYSA-N- Molecular formula
- C21H20ClN7O6
- Average molar mass
- 501.9 g/mol
- Monoisotopic mass
- 501.1163591
Names & identifiers
- Preferred name
- N-(5-(Allyl(2-cyanoethyl)amino)-2-((2-chloro-4,6-dinitrophenyl)azo)-4-methoxyphenyl)acetamide
- IUPAC
- N-[2-[(2-chloro-4,6-dinitrophenyl)diazenyl]-5-[2-cyanoethyl(prop-2-enyl)amino]-4-methoxyphenyl]acetamide
- English name
- N-[5-[allyl(2-cyanoethyl)amino]-2-[(2-chloro-4,6-dinitrophenyl)azo]-4-methoxyphenyl]acetamide
- Molecular formula
- C21H20ClN7O6
- Molecular weight
- 501.88
Names & synonyms
79295-92-4EINECS 279-129-1N-(5-(Allyl(2-cyanoethyl)amino)-2-((2-chloro-4,6-dinitrophenyl)azo)-4-methoxyphenyl)acetamideOFBABPXIQMIOFF-UHFFFAOYSA-NDTXSID501108979NS00060548N-[2-[2-(2-Chloro-4,6-dinitrophenyl)diazenyl]-5-[(2-cyanoethyl)-2-propen-1-ylamino]-4-methoxyphenyl]acetamideN-[5-[allyl(2-cyanoethyl)amino]-2-[(2-chloro-4,6-dinitrophenyl)azo]-4-methoxyphenyl]acetamideN-[2-[(2-Chloro-4,6-dinitrophenyl)azo]-5-[(2-cyanoethyl)2-propenylamino]-4-methoxyphenyl]acetamide
Database identifiers
- CAS
79295-92-4- PubChem CID
- 3018822
- DTXSID
DTXSID501108979- EC Number
- 279-129-1
- Nikkaji
- J319.253I
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 182 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 9
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 853
Physicochemical properties
- Boiling point
- 766.574 · 766.574±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.409 · 1.409±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 13.359 · 13.359±0.70(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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