1-[2-(5-methyl-2-nitrophenoxy)ethyl]benzimidazole

C16H15N3O3 — CID 934382

IUPAC1-[2-(5-methyl-2-nitrophenoxy)ethyl]benzimidazole
SMILESCc1ccc([N+](=O)[O-])c(OCCn2cnc3ccccc32)c1
InChIInChI=1S/C16H15N3O3/c1-12-6-7-15(19(20)21)16(10-12)22-9-8-18-11-17-13-4-2-3-5-14(13)18/h2-7,10-11H,8-9H2,1H3
InChIKeyKSKVYULUSQWCAH-UHFFFAOYSA-N
MW297.31 g/mol
LogP3.33
Rot. Bonds5

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

1-[2-(5-methyl-2-nitrophenoxy)ethyl]benzimidazole (PubChem CID 934382) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 1-[2-(5-methyl-2-nitrophenoxy)ethyl]benzimidazole.

Molecular Properties

Compound Name1-[2-(5-methyl-2-nitrophenoxy)ethyl]benzimidazole
PubChem CID934382
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name1-[2-(5-methyl-2-nitrophenoxy)ethyl]benzimidazole
SMILESCc1ccc([N+](=O)[O-])c(OCCn2cnc3ccccc32)c1
InChIInChI=1S/C16H15N3O3/c1-12-6-7-15(19(20)21)16(10-12)22-9-8-18-11-17-13-4-2-3-5-14(13)18/h2-7,10-11H,8-9H2,1H3
InChIKeyKSKVYULUSQWCAH-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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-methyl-2-nitrophenoxy)ethyl]benzimidazole?
The IUPAC name of 1-[2-(5-methyl-2-nitrophenoxy)ethyl]benzimidazole (CID 934382) is 1-[2-(5-methyl-2-nitrophenoxy)ethyl]benzimidazole.
What is the SMILES notation for 1-[2-(5-methyl-2-nitrophenoxy)ethyl]benzimidazole?
The canonical SMILES for 1-[2-(5-methyl-2-nitrophenoxy)ethyl]benzimidazole is Cc1ccc([N+](=O)[O-])c(OCCn2cnc3ccccc32)c1.
What is the InChIKey of 1-[2-(5-methyl-2-nitrophenoxy)ethyl]benzimidazole?
The InChIKey is KSKVYULUSQWCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-12-6-7-15(19(20)21)16(10-12)22-9-8-18-11-17-13-4-2-3-5-14(13)18/h2-7,10-11H,8-9H2,1H3.
What are the key properties of 1-[2-(5-methyl-2-nitrophenoxy)ethyl]benzimidazole?
1-[2-(5-methyl-2-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 1-[2-(5-methyl-2-nitrophenoxy)ethyl]benzimidazole is sourced from PubChem (CID 934382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).