2-benzyl-4-ethoxy-5-nitro-1H-benzimidazole

C16H15N3O3 — CID 158251735

IUPAC2-benzyl-4-ethoxy-5-nitro-1H-benzimidazole
SMILESCCOc1c([N+](=O)[O-])ccc2[nH]c(Cc3ccccc3)nc12
InChIInChI=1S/C16H15N3O3/c1-2-22-16-13(19(20)21)9-8-12-15(16)18-14(17-12)10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3,(H,17,18)
InChIKeyGGUJEUSFCADWNV-UHFFFAOYSA-N
MW297.31 g/mol
LogP3.46
Rot. Bonds5

About 2-benzyl-4-ethoxy-5-nitro-1H-benzimidazole

2-benzyl-4-ethoxy-5-nitro-1H-benzimidazole (PubChem CID 158251735) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-benzyl-4-ethoxy-5-nitro-1H-benzimidazole.

Molecular Properties

Compound Name2-benzyl-4-ethoxy-5-nitro-1H-benzimidazole
PubChem CID158251735
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name2-benzyl-4-ethoxy-5-nitro-1H-benzimidazole
SMILESCCOc1c([N+](=O)[O-])ccc2[nH]c(Cc3ccccc3)nc12
InChIInChI=1S/C16H15N3O3/c1-2-22-16-13(19(20)21)9-8-12-15(16)18-14(17-12)10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3,(H,17,18)
InChIKeyGGUJEUSFCADWNV-UHFFFAOYSA-N
XLogP3.46
TPSA81.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-ethoxy-2-nitronaphthalene
CID 15811705
2-(chloromethyl)-4-methyl-5-nitro-1H-benzimidazole
CID 130053119
ethyl 4-nitro-1H-benzimidazole-2-carboxylate
CID 141488459
5-[(2-ethyl-5-nitro-1H-benzimidazol-4-yl)sulfonyl]isoquinoline
CID 139840426
2-ethoxy-6-methyl-3-nitropyridine
CID 133057492
6-ethoxy-3-nitropyridine-2-carbaldehyde
CID 86659062
1-bromo-2-methyl-4-nitro-3-phenylmethoxybenzene
CID 163353839
2-benzyl-1H-benzimidazole-4-carboxamide
CID 154521483
2-benzyl-1H-benzimidazole-4-carbonyl chloride
CID 54137883
8-methyl-2-[(2-nitrophenoxy)methyl]-3H-quinazolin-4-one
CID 135823962
1-(2-ethoxy-3-nitrophenyl)propan-2-one
CID 118824526
3-nitro-6-phenylmethoxy-1H-pyridin-2-one
CID 167456501

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-ethoxy-5-nitro-1H-benzimidazole?
The IUPAC name of 2-benzyl-4-ethoxy-5-nitro-1H-benzimidazole (CID 158251735) is 2-benzyl-4-ethoxy-5-nitro-1H-benzimidazole.
What is the SMILES notation for 2-benzyl-4-ethoxy-5-nitro-1H-benzimidazole?
The canonical SMILES for 2-benzyl-4-ethoxy-5-nitro-1H-benzimidazole is CCOc1c([N+](=O)[O-])ccc2[nH]c(Cc3ccccc3)nc12.
What is the InChIKey of 2-benzyl-4-ethoxy-5-nitro-1H-benzimidazole?
The InChIKey is GGUJEUSFCADWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-2-22-16-13(19(20)21)9-8-12-15(16)18-14(17-12)10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3,(H,17,18).
What are the key properties of 2-benzyl-4-ethoxy-5-nitro-1H-benzimidazole?
2-benzyl-4-ethoxy-5-nitro-1H-benzimidazole has a molecular weight of 297.31 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-ethoxy-5-nitro-1H-benzimidazole is sourced from PubChem (CID 158251735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).