3-Nitro-N-(4-nitrophenyl)benzenamine

HCID 27595

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Basic information

CAS: 15979-87-0
Standard SMILES: O=[N+]([O-])c1ccc(Nc2cccc([N+](=O)[O-])c2)cc1
InChIKey: GBRRZYZALUGPSM-UHFFFAOYSA-N
Molecular formula: C12H9N3O4
Average molar mass: 259.22 g/mol
Monoisotopic mass: 259.05930578

Names & identifiers

Preferred name: 3-Nitro-N-(4-nitrophenyl)benzenamine
IUPAC: 3-nitro-N-(4-nitrophenyl)aniline

Names & synonyms

15979-87-03-NITRO-N-(4-NITROPHENYL)BENZENAMINEDTXSID30166729RefChem:281320DTXCID00892203-nitro-N-(4-nitrophenyl)aniline4-nitro-N-(3-nitrophenyl)anilineAKOS000286161

Database identifiers

CAS: 15979-87-0
PubChem CID: 27595
DTXSID: DTXSID30166729
Nikkaji: J1.549.329A

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 104 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 19
Formal charge: 0
Complexity: 331

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