ethyl 2-(2-methyl-5,6-dinitrobenzimidazol-1-yl)acetate

C12H12N4O6 — CID 3094155

IUPACethyl 2-(2-methyl-5,6-dinitrobenzimidazol-1-yl)acetate
SMILESCCOC(=O)Cn1c(C)nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc21
InChIInChI=1S/C12H12N4O6/c1-3-22-12(17)6-14-7(2)13-8-4-10(15(18)19)11(16(20)21)5-9(8)14/h4-5H,3,6H2,1-2H3
InChIKeyNFQQWISGMNYRDJ-UHFFFAOYSA-N
MW308.25 g/mol
LogP1.72
Rot. Bonds5

About ethyl 2-(2-methyl-5,6-dinitrobenzimidazol-1-yl)acetate

ethyl 2-(2-methyl-5,6-dinitrobenzimidazol-1-yl)acetate (PubChem CID 3094155) has the molecular formula C12H12N4O6 and a molecular weight of 308.25 g/mol. Its IUPAC name is ethyl 2-(2-methyl-5,6-dinitrobenzimidazol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-methyl-5,6-dinitrobenzimidazol-1-yl)acetate
PubChem CID3094155
Molecular FormulaC12H12N4O6
Molecular Weight308.25 g/mol
Exact Mass308.08
IUPAC Nameethyl 2-(2-methyl-5,6-dinitrobenzimidazol-1-yl)acetate
SMILESCCOC(=O)Cn1c(C)nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc21
InChIInChI=1S/C12H12N4O6/c1-3-22-12(17)6-14-7(2)13-8-4-10(15(18)19)11(16(20)21)5-9(8)14/h4-5H,3,6H2,1-2H3
InChIKeyNFQQWISGMNYRDJ-UHFFFAOYSA-N
XLogP1.72
TPSA130.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.25
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methyl-5,6-dinitrobenzimidazol-1-yl)acetohydrazide
CID 5075261
[2-(2-nitroanilino)-2-oxoethyl] 2-(2-methylbenzimidazol-1-yl)acetate
CID 3929351
ethyl 2-methyl-1-[(2-nitrophenyl)methyl]benzimidazole-5-carboxylate
CID 18681168
ethyl 3-(2-methyl-6-nitro-4-oxoquinazolin-3-yl)propanoate
CID 6420649
ethyl 2-(7-fluoro-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)acetate
CID 15484802
ethyl 2-(5-methyl-3-nitropyrazol-1-yl)acetate
CID 771926
methyl 5-amino-1-(2-ethoxy-2-oxoethyl)-2-methylimidazole-4-carboxylate
CID 103544847
ethyl 2-(4-bromo-5-nitro-2-oxo-1-pyridinyl)acetate
CID 169214337
ethyl 2-(2-hydroxy-5,7-dinitro-3-nitrosoindol-1-yl)acetate
CID 135721065
ethyl 2-[5,6-dimethyl-2-(2-phenylethenyl)benzimidazol-1-yl]acetate
CID 3421062
ethyl 2-(5-bromo-7-nitroindol-1-yl)acetate
CID 171544953
methyl 1-ethyl-2-methylbenzimidazole-5-carboxylate;2,4,6-trinitrophenol
CID 21232887

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methyl-5,6-dinitrobenzimidazol-1-yl)acetate?
The IUPAC name of ethyl 2-(2-methyl-5,6-dinitrobenzimidazol-1-yl)acetate (CID 3094155) is ethyl 2-(2-methyl-5,6-dinitrobenzimidazol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(2-methyl-5,6-dinitrobenzimidazol-1-yl)acetate?
The canonical SMILES for ethyl 2-(2-methyl-5,6-dinitrobenzimidazol-1-yl)acetate is CCOC(=O)Cn1c(C)nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc21.
What is the InChIKey of ethyl 2-(2-methyl-5,6-dinitrobenzimidazol-1-yl)acetate?
The InChIKey is NFQQWISGMNYRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O6/c1-3-22-12(17)6-14-7(2)13-8-4-10(15(18)19)11(16(20)21)5-9(8)14/h4-5H,3,6H2,1-2H3.
What are the key properties of ethyl 2-(2-methyl-5,6-dinitrobenzimidazol-1-yl)acetate?
ethyl 2-(2-methyl-5,6-dinitrobenzimidazol-1-yl)acetate has a molecular weight of 308.25 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methyl-5,6-dinitrobenzimidazol-1-yl)acetate is sourced from PubChem (CID 3094155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).