ethyl 6-nitro-1-(2,2,2-trichloroethoxycarbonyloxy)benzimidazole-2-carboxylate

C13H10Cl3N3O7 — CID 11441721

IUPACethyl 6-nitro-1-(2,2,2-trichloroethoxycarbonyloxy)benzimidazole-2-carboxylate
SMILESCCOC(=O)c1nc2ccc([N+](=O)[O-])cc2n1OC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C13H10Cl3N3O7/c1-2-24-11(20)10-17-8-4-3-7(19(22)23)5-9(8)18(10)26-12(21)25-6-13(14,15)16/h3-5H,2,6H2,1H3
InChIKeyWTPZUTFMQAAGEV-UHFFFAOYSA-N
MW426.60 g/mol
LogP3.06
Rot. Bonds5

About ethyl 6-nitro-1-(2,2,2-trichloroethoxycarbonyloxy)benzimidazole-2-carboxylate

ethyl 6-nitro-1-(2,2,2-trichloroethoxycarbonyloxy)benzimidazole-2-carboxylate (PubChem CID 11441721) has the molecular formula C13H10Cl3N3O7 and a molecular weight of 426.60 g/mol. Its IUPAC name is ethyl 6-nitro-1-(2,2,2-trichloroethoxycarbonyloxy)benzimidazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-nitro-1-(2,2,2-trichloroethoxycarbonyloxy)benzimidazole-2-carboxylate
PubChem CID11441721
Molecular FormulaC13H10Cl3N3O7
Molecular Weight426.60 g/mol
Exact Mass424.96
IUPAC Nameethyl 6-nitro-1-(2,2,2-trichloroethoxycarbonyloxy)benzimidazole-2-carboxylate
SMILESCCOC(=O)c1nc2ccc([N+](=O)[O-])cc2n1OC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C13H10Cl3N3O7/c1-2-24-11(20)10-17-8-4-3-7(19(22)23)5-9(8)18(10)26-12(21)25-6-13(14,15)16/h3-5H,2,6H2,1H3
InChIKeyWTPZUTFMQAAGEV-UHFFFAOYSA-N
XLogP3.06
TPSA122.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.60
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

(2-carboxyoxy-5-nitroindol-1-yl) ethyl carbonate
CID 57209643
ethyl (2R)-2-[2-(3-chlorophenyl)-6-nitrobenzimidazol-1-yl]oxypropanoate
CID 7033396
ethyl 3-[(2-chloro-4-nitrophenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 22508700
ethyl 2-methyl-7-nitroquinoline-3-carboxylate
CID 13057616
ethyl 1-[(4-nitrophenyl)methyl]imidazole-2-carboxylate
CID 172815172
2,2,2-trichloroethyl 4-nitrobenzoate
CID 528017
ethyl 2-ethyl-6-nitroquinazoline-4-carboxylate
CID 139673192
ethyl 6-fluoro-1-methylbenzimidazole-2-carboxylate
CID 63357942
ethyl 7-nitronaphthalene-2-carboxylate
CID 171990152
ethyl 7-nitro-2-oxochromene-3-carboxylate
CID 3027556
ethyl 2-[(5-nitro-1,3-benzoxazol-2-yl)amino]acetate
CID 79883961
ethyl 2-(3-chloro-2-oxopropyl)-5-nitrobenzoate
CID 134641912

Frequently Asked Questions

What is the IUPAC name of ethyl 6-nitro-1-(2,2,2-trichloroethoxycarbonyloxy)benzimidazole-2-carboxylate?
The IUPAC name of ethyl 6-nitro-1-(2,2,2-trichloroethoxycarbonyloxy)benzimidazole-2-carboxylate (CID 11441721) is ethyl 6-nitro-1-(2,2,2-trichloroethoxycarbonyloxy)benzimidazole-2-carboxylate.
What is the SMILES notation for ethyl 6-nitro-1-(2,2,2-trichloroethoxycarbonyloxy)benzimidazole-2-carboxylate?
The canonical SMILES for ethyl 6-nitro-1-(2,2,2-trichloroethoxycarbonyloxy)benzimidazole-2-carboxylate is CCOC(=O)c1nc2ccc([N+](=O)[O-])cc2n1OC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of ethyl 6-nitro-1-(2,2,2-trichloroethoxycarbonyloxy)benzimidazole-2-carboxylate?
The InChIKey is WTPZUTFMQAAGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl3N3O7/c1-2-24-11(20)10-17-8-4-3-7(19(22)23)5-9(8)18(10)26-12(21)25-6-13(14,15)16/h3-5H,2,6H2,1H3.
What are the key properties of ethyl 6-nitro-1-(2,2,2-trichloroethoxycarbonyloxy)benzimidazole-2-carboxylate?
ethyl 6-nitro-1-(2,2,2-trichloroethoxycarbonyloxy)benzimidazole-2-carboxylate has a molecular weight of 426.60 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-nitro-1-(2,2,2-trichloroethoxycarbonyloxy)benzimidazole-2-carboxylate is sourced from PubChem (CID 11441721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).