chempirical

3,5-Dinitroaniline

C6H5N3O4CAS 618-87-1183.12 g/mol

Open in Covalent MOL file
NH2N+OO−N+OO−
NitroPrimary amine

Properties

Molecular formula
C6H5N3O4
Molar mass
183.12 g/mol
Exact mass
183.0280 Da
Melting point
163 °C
logP
1.09Crippen estimate
Polar surface area
112.3 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
2

Identifiers

CAS number
618-87-1
SMILES
Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey
MPBZUKLDHPOCLS-UHFFFAOYSA-N
InChI
InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2

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Names and synonyms

7 names
  • Benzenamine, 3,5-dinitro-
  • Aniline, 3,5-dinitro-
  • 3,5-Dinitrobenzenamine
  • 1-Amino-3,5-dinitrobenzene
  • Dinitroaniline
  • NSC 284
  • (3,5-Dinitrophenyl)amine

Work with 3,5-Dinitroaniline

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Fluoro-5-nitrobenzenamine2369-12-271 % similar 3-Nitro-5-(trifluoromethyl)benzenamine401-94-565 % similar 3-Methoxy-5-nitrobenzenamine586-10-765 % similar 3-Nitroaniline99-09-264 % similar 4-Nitroaniline100-01-662 % similar 2,4,6-Trinitroaniline489-98-557 % similar 1-Bromo-3,5-dinitrobenzene18242-39-256 % similar 1,3-Dinitrobenzene99-65-054 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2,6-Dinitroaniline606-22-4 3,4-Dinitroaniline610-41-3 2,4-Dinitroaniline97-02-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook