2-(2-Aminoethylamino)-5-nitropyridine

C7H10N4O2CAS 29602-39-9182.18 g/mol

Open in Covalent MOL file
H2NNN+OO−NH
NitroPrimary amine

Properties

Molecular formula
C7H10N4O2
Molar mass
182.18 g/mol
Exact mass
182.0804 Da
Melting point
123 °C
logP
-0.22Crippen estimate
Polar surface area
97.3 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
29602-39-9
SMILES
NCCN=c1ccc([N+](=O)[O-])c[nH]1
InChIKey
ODHSPTHLPCXPTL-UHFFFAOYSA-N
InChI
InChI=1S/C7H10N4O2/c8-3-4-9-7-2-1-6(5-10-7)11(12)13/h1-2,5H,3-4,8H2,(H,9,10)
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.53 (s, 1H), 6.44 (m, J = 10.0 Hz, 1H), 6.44 (m, J = 10.0 Hz, 1H), 3.84 (t, J = 7.0 Hz, 2H), 3.60 (br s, 1H), 2.85 (t, J = 7.0 Hz, 2H), 1.20 (br s, 2H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 162.0, 142.4, 126.4, 126.4, 118.9, 46.4, 46.4.
[M + H]+
[M + H]+ Calcd for C7H11N4O2 183.0877
[M + Na]+
[M + Na]+ Calcd for C7H10N4NaO2 205.0696
[M − H]−
[M − H]− Calcd for C7H9N4O2 181.0731
Elemental analysis
Anal. Calcd for C7H10N4O2: C, 46.15; H, 5.53; N, 30.75.

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Names and synonyms

10 names
  • 2-[(2-Aminoethyl)amino]-5-nitropyridine
  • 1,2-Ethanediamine, N1-(5-nitro-2-pyridinyl)-
  • Pyridine, 2-[(2-aminoethyl)amino]-5-nitro-
  • 1,2-Ethanediamine, N-(5-nitro-2-pyridinyl)-
  • N1-(5-Nitro-2-pyridinyl)-1,2-ethanediamine
  • 2-(β-Aminoethylamino)-5-nitropyridine
  • N1-(5-Nitropyrid-2-yl)ethane-1,2-diamine
  • (2-Aminoethyl)(5-nitro-2-pyridyl)amine
  • (2-((5-Nitropyridin-2-yl)amino)ethyl)amine
  • N-(5-Nitropyridin-2-yl)ethane-1,2-diamine

Work with 2-(2-Aminoethylamino)-5-nitropyridine

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

5-Nitro-2(1H)-pyridinone5418-51-949 % similar 2-Mercapto-5-nitropyridine2127-09-548 % similar 2-(4-Nitrophenyl)ethylamine hydrochloride29968-78-345 % similar 4-Nitrophenylethylamine hydrobromide69447-84-345 % similar 1,4-Dinitrobenzene100-25-441 % similar p-Nitrobenzylamine hydrochloride18600-42-540 % similar 1,2-Bis(4-nitrophenyl)ethane736-30-139 % similar 4-Nitrobenzyl fluoride500-11-839 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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