2-(4-ethoxyphenyl)-6-nitro-1H-benzimidazole

C15H13N3O3 — CID 110539368

IUPAC2-(4-ethoxyphenyl)-6-nitro-1H-benzimidazole
SMILESCCOc1ccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1
InChIInChI=1S/C15H13N3O3/c1-2-21-12-6-3-10(4-7-12)15-16-13-8-5-11(18(19)20)9-14(13)17-15/h3-9H,2H2,1H3,(H,16,17)
InChIKeyRWFNALSXNGYSFQ-UHFFFAOYSA-N
MW283.29 g/mol
LogP3.54
Rot. Bonds4

About 2-(4-ethoxyphenyl)-6-nitro-1H-benzimidazole

2-(4-ethoxyphenyl)-6-nitro-1H-benzimidazole (PubChem CID 110539368) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-6-nitro-1H-benzimidazole.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-6-nitro-1H-benzimidazole
PubChem CID110539368
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name2-(4-ethoxyphenyl)-6-nitro-1H-benzimidazole
SMILESCCOc1ccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1
InChIInChI=1S/C15H13N3O3/c1-2-21-12-6-3-10(4-7-12)15-16-13-8-5-11(18(19)20)9-14(13)17-15/h3-9H,2H2,1H3,(H,16,17)
InChIKeyRWFNALSXNGYSFQ-UHFFFAOYSA-N
XLogP3.54
TPSA81.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 53.54
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-6-nitro-1H-benzimidazole?
The IUPAC name of 2-(4-ethoxyphenyl)-6-nitro-1H-benzimidazole (CID 110539368) is 2-(4-ethoxyphenyl)-6-nitro-1H-benzimidazole.
What is the SMILES notation for 2-(4-ethoxyphenyl)-6-nitro-1H-benzimidazole?
The canonical SMILES for 2-(4-ethoxyphenyl)-6-nitro-1H-benzimidazole is CCOc1ccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-6-nitro-1H-benzimidazole?
The InChIKey is RWFNALSXNGYSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c1-2-21-12-6-3-10(4-7-12)15-16-13-8-5-11(18(19)20)9-14(13)17-15/h3-9H,2H2,1H3,(H,16,17).
What are the key properties of 2-(4-ethoxyphenyl)-6-nitro-1H-benzimidazole?
2-(4-ethoxyphenyl)-6-nitro-1H-benzimidazole has a molecular weight of 283.29 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-6-nitro-1H-benzimidazole is sourced from PubChem (CID 110539368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).