2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl chloroacetate

C8H10ClN3O4 — CID 13339446

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-chloroacetate
SMILESCC1=NC=C(N1CCOC(=O)CCl)[N+](=O)[O-]
InChIInChI=1S/C8H10ClN3O4/c1-6-10-5-7(12(14)15)11(6)2-3-16-8(13)4-9/h5H,2-4H2,1H3
InChIKeyPCKNGIOWRPKVEF-UHFFFAOYSA-N
MW247.63 g/mol
LogP0.90
Rot. Bonds5

About 2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl chloroacetate

2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl chloroacetate (PubChem CID 13339446) has the molecular formula C8H10ClN3O4 and a molecular weight of 247.63 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-chloroacetate.

Molecular Properties

Compound Name2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl chloroacetate
PubChem CID13339446
Molecular FormulaC8H10ClN3O4
Molecular Weight247.63 g/mol
Exact Mass247.04
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-chloroacetate
SMILESCC1=NC=C(N1CCOC(=O)CCl)[N+](=O)[O-]
InChIInChI=1S/C8H10ClN3O4/c1-6-10-5-7(12(14)15)11(6)2-3-16-8(13)4-9/h5H,2-4H2,1H3
InChIKeyPCKNGIOWRPKVEF-UHFFFAOYSA-N
XLogP0.90
TPSA89.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity270

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.63
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2-methyl-4-nitro-1H-imidazol-1-yl)acetate
CID 777925
Ethyl 2-methyl-5-nitro-1H-imidazole-1-acetate
CID 13909
Imidazole, 1-(ethoxyethyl)-2-methyl-5-nitro-
CID 209345
1H-Imidazole-1-acetic acid, 2,4-dinitro-, ethyl ester
CID 3103713
Metronidazole acetate
CID 83211
Ethyl 2-methyl-4-nitro-1H-imidazole-1-acetate
CID 25792
Imidazole, 1-((2-chloroethoxy)ethyl)-2-methyl-5-nitro-
CID 204323
Imidazole, 1-((2-chloroethoxy)ethyl)-2-methyl-4-nitro-
CID 205695
Imidazole, 1-(ethoxyethyl)-2-methyl-4-nitro-
CID 209351
1-(2-(2-Iodoethoxy)ethyl)-2-methyl-5-nitro-1H-imidazole
CID 204396
2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl 2-propenoate
CID 46879406
Imidazole, 1-((2-iodoethoxy)ethyl)-2-methyl-4-nitro-
CID 209349

Frequently Asked Questions

What is the IUPAC name of 2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl chloroacetate?
The IUPAC name of 2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl chloroacetate (CID 13339446) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-chloroacetate.
What is the SMILES notation for 2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl chloroacetate?
The canonical SMILES for 2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl chloroacetate is CC1=NC=C(N1CCOC(=O)CCl)[N+](=O)[O-].
What is the InChIKey of 2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl chloroacetate?
The InChIKey is PCKNGIOWRPKVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3O4/c1-6-10-5-7(12(14)15)11(6)2-3-16-8(13)4-9/h5H,2-4H2,1H3.
What are the key properties of 2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl chloroacetate?
2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl chloroacetate has a molecular weight of 247.63 g/mol, XLogP of 0.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl chloroacetate is sourced from PubChem (CID 13339446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).