1-[(3-ethoxy-4-nitrophenyl)methyl]benzimidazole

C16H15N3O3 — CID 100631628

IUPAC1-[(3-ethoxy-4-nitrophenyl)methyl]benzimidazole
SMILESCCOc1cc(Cn2cnc3ccccc32)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H15N3O3/c1-2-22-16-9-12(7-8-15(16)19(20)21)10-18-11-17-13-5-3-4-6-14(13)18/h3-9,11H,2,10H2,1H3
InChIKeyUTHSNDCJUOOKNU-UHFFFAOYSA-N
MW297.31 g/mol
LogP3.39
Rot. Bonds5

About 1-[(3-ethoxy-4-nitrophenyl)methyl]benzimidazole

1-[(3-ethoxy-4-nitrophenyl)methyl]benzimidazole (PubChem CID 100631628) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 1-[(3-ethoxy-4-nitrophenyl)methyl]benzimidazole.

Molecular Properties

Compound Name1-[(3-ethoxy-4-nitrophenyl)methyl]benzimidazole
PubChem CID100631628
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name1-[(3-ethoxy-4-nitrophenyl)methyl]benzimidazole
SMILESCCOc1cc(Cn2cnc3ccccc32)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H15N3O3/c1-2-22-16-9-12(7-8-15(16)19(20)21)10-18-11-17-13-5-3-4-6-14(13)18/h3-9,11H,2,10H2,1H3
InChIKeyUTHSNDCJUOOKNU-UHFFFAOYSA-N
XLogP3.39
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethoxy-4-nitrophenyl)methyl]benzimidazole?
The IUPAC name of 1-[(3-ethoxy-4-nitrophenyl)methyl]benzimidazole (CID 100631628) is 1-[(3-ethoxy-4-nitrophenyl)methyl]benzimidazole.
What is the SMILES notation for 1-[(3-ethoxy-4-nitrophenyl)methyl]benzimidazole?
The canonical SMILES for 1-[(3-ethoxy-4-nitrophenyl)methyl]benzimidazole is CCOc1cc(Cn2cnc3ccccc32)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[(3-ethoxy-4-nitrophenyl)methyl]benzimidazole?
The InChIKey is UTHSNDCJUOOKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-2-22-16-9-12(7-8-15(16)19(20)21)10-18-11-17-13-5-3-4-6-14(13)18/h3-9,11H,2,10H2,1H3.
What are the key properties of 1-[(3-ethoxy-4-nitrophenyl)methyl]benzimidazole?
1-[(3-ethoxy-4-nitrophenyl)methyl]benzimidazole has a molecular weight of 297.31 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethoxy-4-nitrophenyl)methyl]benzimidazole is sourced from PubChem (CID 100631628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).