ethyl 2-methyl-1-[(2-nitrophenyl)methyl]benzimidazole-4-carboxylate

C18H17N3O4 — CID 150903847

IUPACethyl 2-methyl-1-[(2-nitrophenyl)methyl]benzimidazole-4-carboxylate
SMILESCCOC(=O)c1cccc2c1nc(C)n2Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O4/c1-3-25-18(22)14-8-6-10-16-17(14)19-12(2)20(16)11-13-7-4-5-9-15(13)21(23)24/h4-10H,3,11H2,1-2H3
InChIKeyLAOGSAGYWKLHMN-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.48
Rot. Bonds5

About ethyl 2-methyl-1-[(2-nitrophenyl)methyl]benzimidazole-4-carboxylate

ethyl 2-methyl-1-[(2-nitrophenyl)methyl]benzimidazole-4-carboxylate (PubChem CID 150903847) 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-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-1-[(2-nitrophenyl)methyl]benzimidazole-4-carboxylate
PubChem CID150903847
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Nameethyl 2-methyl-1-[(2-nitrophenyl)methyl]benzimidazole-4-carboxylate
SMILESCCOC(=O)c1cccc2c1nc(C)n2Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O4/c1-3-25-18(22)14-8-6-10-16-17(14)19-12(2)20(16)11-13-7-4-5-9-15(13)21(23)24/h4-10H,3,11H2,1-2H3
InChIKeyLAOGSAGYWKLHMN-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 2-methyl-1-[(2-nitrophenyl)methyl]benzimidazole-5-carboxylate
CID 18681168
ethyl 2-methyl-1-[[4-(2-phenylethenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 140992483
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
ethyl 2-chloro-8-nitroquinoline-3-carboxylate
CID 86241543
ethyl 2-(hydroxymethyl)-3-nitrobenzoate
CID 141366850
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
ethyl 1-(2-nitrophenyl)indole-3-carboxylate
CID 102028903
(2-nitrophenyl)methyl naphthalene-1-carboxylate
CID 4572796
1-[(5-chloro-2-nitrophenyl)methyl]-2-methylbenzimidazole
CID 79751951
ethyl 3-(2-nitrobenzoyl)-5-pyridin-2-ylindolizine-1-carboxylate
CID 71552134
ethyl 4-nitro-2,5-diphenylbenzoate
CID 164670587
2-(4-methoxycarbonyl-2-methylbenzimidazol-1-yl)acetic acid
CID 166152409

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-1-[(2-nitrophenyl)methyl]benzimidazole-4-carboxylate?
The IUPAC name of ethyl 2-methyl-1-[(2-nitrophenyl)methyl]benzimidazole-4-carboxylate (CID 150903847) is ethyl 2-methyl-1-[(2-nitrophenyl)methyl]benzimidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-methyl-1-[(2-nitrophenyl)methyl]benzimidazole-4-carboxylate?
The canonical SMILES for ethyl 2-methyl-1-[(2-nitrophenyl)methyl]benzimidazole-4-carboxylate is CCOC(=O)c1cccc2c1nc(C)n2Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-methyl-1-[(2-nitrophenyl)methyl]benzimidazole-4-carboxylate?
The InChIKey is LAOGSAGYWKLHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-3-25-18(22)14-8-6-10-16-17(14)19-12(2)20(16)11-13-7-4-5-9-15(13)21(23)24/h4-10H,3,11H2,1-2H3.
What are the key properties of ethyl 2-methyl-1-[(2-nitrophenyl)methyl]benzimidazole-4-carboxylate?
ethyl 2-methyl-1-[(2-nitrophenyl)methyl]benzimidazole-4-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-4-carboxylate is sourced from PubChem (CID 150903847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).