2-methyl-1-[2-(4-nitrophenoxy)ethyl]benzimidazole

C16H15N3O3 — CID 771866

IUPAC2-methyl-1-[2-(4-nitrophenoxy)ethyl]benzimidazole
SMILESCc1nc2ccccc2n1CCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15N3O3/c1-12-17-15-4-2-3-5-16(15)18(12)10-11-22-14-8-6-13(7-9-14)19(20)21/h2-9H,10-11H2,1H3
InChIKeyIELBMTPOEINEAN-UHFFFAOYSA-N
MW297.31 g/mol
LogP3.33
Rot. Bonds5

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

2-methyl-1-[2-(4-nitrophenoxy)ethyl]benzimidazole (PubChem CID 771866) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-nitrophenoxy)ethyl]benzimidazole.

Molecular Properties

Compound Name2-methyl-1-[2-(4-nitrophenoxy)ethyl]benzimidazole
PubChem CID771866
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name2-methyl-1-[2-(4-nitrophenoxy)ethyl]benzimidazole
SMILESCc1nc2ccccc2n1CCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15N3O3/c1-12-17-15-4-2-3-5-16(15)18(12)10-11-22-14-8-6-13(7-9-14)19(20)21/h2-9H,10-11H2,1H3
InChIKeyIELBMTPOEINEAN-UHFFFAOYSA-N
XLogP3.33
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 ≤ 53.33
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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Related Compounds

Etonitazene
CID 13493
Protonitazene
CID 156589001
Etodesnitazene
CID 149797386
Metonitazene
CID 53316366
N,N-Diethyl-2-((4-(1-methylethoxy)phenyl)methyl)-5-nitro-1H-benzimidazole-1-ethanamine
CID 145721979
1-Ethyl-2-(2-methoxy-phenoxymethyl)-1H-benzoimidazole
CID 687911
N-Desethylisotonitazene
CID 162623899
5-ethoxy-1-phenyl-1H-1,3-benzodiazole
CID 5328497
1-phenyl-5-propoxy-1H-1,3-benzodiazole
CID 5328498
1-phenyl-5-(prop-2-en-1-yloxy)-1H-1,3-benzodiazole
CID 5328501
5-Substituted 1-Phenylbenzimidazole 15
CID 5328505
dimethyl({3-[(1-phenyl-1H-1,3-benzodiazol-5-yl)oxy]propyl})amine
CID 5328507

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-nitrophenoxy)ethyl]benzimidazole?
The IUPAC name of 2-methyl-1-[2-(4-nitrophenoxy)ethyl]benzimidazole (CID 771866) is 2-methyl-1-[2-(4-nitrophenoxy)ethyl]benzimidazole.
What is the SMILES notation for 2-methyl-1-[2-(4-nitrophenoxy)ethyl]benzimidazole?
The canonical SMILES for 2-methyl-1-[2-(4-nitrophenoxy)ethyl]benzimidazole is Cc1nc2ccccc2n1CCOc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-methyl-1-[2-(4-nitrophenoxy)ethyl]benzimidazole?
The InChIKey is IELBMTPOEINEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-12-17-15-4-2-3-5-16(15)18(12)10-11-22-14-8-6-13(7-9-14)19(20)21/h2-9H,10-11H2,1H3.
What are the key properties of 2-methyl-1-[2-(4-nitrophenoxy)ethyl]benzimidazole?
2-methyl-1-[2-(4-nitrophenoxy)ethyl]benzimidazole has a molecular weight of 297.31 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-nitrophenoxy)ethyl]benzimidazole is sourced from PubChem (CID 771866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).