ethyl 2-methyl-1-[(2-nitrophenyl)methyl]benzimidazole-5-carboxylate

C18H17N3O4 — CID 18681168

IUPACethyl 2-methyl-1-[(2-nitrophenyl)methyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(C)n2Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O4/c1-3-25-18(22)13-8-9-17-15(10-13)19-12(2)20(17)11-14-6-4-5-7-16(14)21(23)24/h4-10H,3,11H2,1-2H3
InChIKeyLFOOAQFJJUXPQG-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.48
Rot. Bonds5

About ethyl 2-methyl-1-[(2-nitrophenyl)methyl]benzimidazole-5-carboxylate

ethyl 2-methyl-1-[(2-nitrophenyl)methyl]benzimidazole-5-carboxylate (PubChem CID 18681168) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is ethyl 2-methyl-1-[(2-nitrophenyl)methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-1-[(2-nitrophenyl)methyl]benzimidazole-5-carboxylate
PubChem CID18681168
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Nameethyl 2-methyl-1-[(2-nitrophenyl)methyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(C)n2Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O4/c1-3-25-18(22)13-8-9-17-15(10-13)19-12(2)20(17)11-14-6-4-5-7-16(14)21(23)24/h4-10H,3,11H2,1-2H3
InChIKeyLFOOAQFJJUXPQG-UHFFFAOYSA-N
XLogP3.48
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

ethyl 1-[(2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 18680819
ethyl 2-methyl-1-[(2-nitrophenyl)methyl]benzimidazole-4-carboxylate
CID 150903847
ethyl 1-[2-(4-methoxyphenyl)ethyl]-2-[(2-nitrophenyl)methylsulfanyl]benzimidazole-5-carboxylate
CID 46101862
ethyl 3-[(2-chloro-4-nitrophenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 22508700
ethyl 2-methyl-3-[(2-phenylphenyl)methyl]benzimidazole-5-carboxylate
CID 18681064
ethyl 3-benzyl-2-methylbenzimidazole-5-carboxylate
CID 18681119
methyl 1-ethyl-2-methylbenzimidazole-5-carboxylate;2,4,6-trinitrophenol
CID 21232887
methyl 1-benzyl-2-methylbenzimidazole-5-carboxylate
CID 1070610
1-[(5-chloro-2-nitrophenyl)methyl]-2-methylbenzimidazole
CID 79751951
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
1-ethyl-2-methyl-N-[(2-nitrophenyl)methylideneamino]benzimidazole-5-carboxamide
CID 2588560
ethyl 3-ethyl-2-methylbenzimidazole-5-carboxylate
CID 5297383

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-1-[(2-nitrophenyl)methyl]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-methyl-1-[(2-nitrophenyl)methyl]benzimidazole-5-carboxylate (CID 18681168) is ethyl 2-methyl-1-[(2-nitrophenyl)methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-methyl-1-[(2-nitrophenyl)methyl]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-methyl-1-[(2-nitrophenyl)methyl]benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(C)n2Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-methyl-1-[(2-nitrophenyl)methyl]benzimidazole-5-carboxylate?
The InChIKey is LFOOAQFJJUXPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-3-25-18(22)13-8-9-17-15(10-13)19-12(2)20(17)11-14-6-4-5-7-16(14)21(23)24/h4-10H,3,11H2,1-2H3.
What are the key properties of ethyl 2-methyl-1-[(2-nitrophenyl)methyl]benzimidazole-5-carboxylate?
ethyl 2-methyl-1-[(2-nitrophenyl)methyl]benzimidazole-5-carboxylate has a molecular weight of 339.35 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-1-[(2-nitrophenyl)methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 18681168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).