Methyl 2-(2-chloro-1-iminoethyl)hydrazinecarboxylate
Properties
- Molecular formula
- C4H8ClN3O2
- Molar mass
- 165.58 g/mol
- Exact mass
- 165.0305 Da
- logP
- -0.15Crippen estimate
- Polar surface area
- 76.7 Ų
- H-bond donors / acceptors
- 2 / 3
- Rotatable bonds
- 2
- Double bonds
- ZE/Z, in SMILES order
Hazards
No GHS classification is on file for this compound. That is not evidence that it is harmless.
Identifiers
CAS number
155742-64-6SMILES
COC(=O)N/N=C(/CCl)\NInChIKey
JAIGTTPBXVVFPN-UHFFFAOYSA-NInChI
InChI=1S/C4H8ClN3O2/c1-10-4(9)8-7-3(6)2-5/h2H2,1H3,(H2,6,7)(H,8,9)Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 4.80 (br s, 1H), 4.15 (s, 2H), 3.67 (s, 3H), 1.20 (br s, 2H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 162.0, 156.3, 54.2, 45.3.[M + H]+
[M + H]+ Calcd for C4H9ClN3O2 166.0378[M + Na]+
[M + Na]+ Calcd for C4H8ClN3NaO2 188.0197[M − H]−
[M − H]− Calcd for C4H7ClN3O2 164.0232Elemental analysis
Anal. Calcd for C4H8ClN3O2: C, 29.02; H, 4.87; N, 25.38.Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
1 name
- N-Methylcarbonyl-2-chloroacetamidrazone
Work with Methyl 2-(2-chloro-1-iminoethyl)hydrazinecarboxylate
Similar compounds
Methyl carbazate6294-89-938 % similar
Methyl chloroacetate96-34-438 % similar
5-Amino-2,4-dihydro-3H-pyrazol-3-one6126-22-336 % similar
Methyl 4-chloroacetoacetate32807-28-633 % similar
Methyl 4-chloro-3-methoxycrotonate85153-60-233 % similar
(S)-Methyl (1-aminopropan-2-yl)carbamate hydrochloride1229025-32-432 % similar
Chloroacetamide79-07-230 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.