5-(Aziridin-1-yl)-2-nitro-4-nitrosobenzamide
Basic information
- CAS
151602-22-1- Standard SMILES
NC(=O)c1cc(N2CC2)c(N=O)cc1[N+](=O)[O-]- InChIKey
QDJJPFCWWLAXMU-UHFFFAOYSA-N- Molecular formula
- C9H8N4O4
- Average molar mass
- 236.18 g/mol
- Monoisotopic mass
- 236.05455475
Overview
a DNA crosslinking agent derived from CB 1954; structure given in first source
Names & identifiers
- Preferred name
- 5-(Aziridin-1-yl)-2-nitro-4-nitrosobenzamide
- IUPAC
- 5-(aziridin-1-yl)-2-nitro-4-nitrosobenzamide
- English name
- 5-aziridin-1-yl-2-nitro-4-nitroso-benzamide
- Molecular formula
- C9H8N4O4
- Molecular weight
- 236.18
Names & synonyms
5-(Aziridin-1-yl)-2-nitro-4-nitrosobenzamideANNB151602-22-1DTXSID60164819RefChem:101745DTXCID5087310SCHEMBL3362694SCHEMBL29391567Benzamide, 5-(1-aziridinyl)-2-nitro-4-nitroso-5-aziridin-1-yl-2-nitro-4-nitroso-benzamide
Database identifiers
- CAS
151602-22-1- PubChem CID
- 133995
- DTXSID
DTXSID60164819- Nikkaji
- J549.579B
Properties
Computed structural properties
- XLogP
- -0.5
- Topological polar surface area
- 121 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 351
Physicochemical properties
- Boiling point
- 435.4 · 435.4±45.0 °C(Predicted)
- Density
- 1.77 · 1.77±0.1 g/cm3(Predicted)
- pka
- 14.07 · 14.07±0.50(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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