N-[1-[(6-Chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide

C₉H₁₀ClN₅O₂CAS 105827-78-9255.66 g/mol

Open in Covalent MOL file

Aryl halide Guanidine Nitro

Properties

Molecular formula: C₉H₁₀ClN₅O₂
Molar mass: 255.66 g/mol
Exact mass: 255.0523 Da
Melting point: 143–144 °C
logP: 0.69Crippen estimate
Polar surface area: 83.7 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H400 Very toxic to aquatic life97.7% of notifiers
H410 Very toxic to aquatic life with long lasting effects97.7% of notifiers

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

Precautionary statements

P264, P270, P273, P301+P317, P330, P391, P501

Identifiers

CAS number

105827-78-9

SMILES

O=[N+]([O-])NC1=NCCN1Cc1ccc(Cl)nc1

InChIKey

YWTYJOPNNQFBPC-UHFFFAOYSA-N

InChI

InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.60 (d, J = 1.8 Hz, 1H), 7.66 (dd, J = 7.7, 1.8 Hz, 1H), 7.32 (d, J = 7.7 Hz, 1H), 4.29 (s, 2H), 3.35 (m, J = 7.0 Hz, 2H), 3.35 (m, J = 7.0 Hz, 2H), 1.20 (br s, 1H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 157.5, 154.5, 149.5, 136.6, 135.6, 124.0, 51.7, 49.2, 41.2.

[M + H]+

[M + H]+ Calcd for C9H11ClN5O2 256.0596

[M + Na]+

[M + Na]+ Calcd for C9H10ClN5NaO2 278.0415

[M − H]−

[M − H]− Calcd for C9H9ClN5O2 254.0450

Elemental analysis

Anal. Calcd for C9H10ClN5O2: C, 42.28; H, 3.94; N, 27.39.

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names

1-[(6-Chloro-3-pyridinyl)methyl]-4,5-dihydro-N-nitro-1H-imidazol-2-amine
1H-Imidazol-2-amine, 1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydro-N-nitro-

Work with N-[1-[(6-Chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Imidacloprid138261-41-3

Similar compounds

N-[(6-Chloro-3-pyridinyl)methyl]-N-ethyl-N′-methyl-2-nitro-1,1-ethenediamine120738-89-845 % similar Nitenpyram150824-47-845 % similar Thiacloprid111988-49-943 % similar Clothianidin210880-92-536 % similar Acetamiprid135410-20-735 % similar N-[(6-Chloro-3-pyridinyl)methyl]-N′-cyano-N-methylethanimidamide160430-64-835 % similar 2-Chloro-5-nitropyridine4548-45-235 % similar 2-(6-Chloropyridin-3-yl)acetic acid39891-13-935 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook