2-(3-nitro-4-propoxyphenyl)-1H-benzimidazole

C16H15N3O3 — CID 110538737

IUPAC2-(3-nitro-4-propoxyphenyl)-1H-benzimidazole
SMILESCCCOc1ccc(-c2nc3ccccc3[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15N3O3/c1-2-9-22-15-8-7-11(10-14(15)19(20)21)16-17-12-5-3-4-6-13(12)18-16/h3-8,10H,2,9H2,1H3,(H,17,18)
InChIKeyAVSJKIYTMJMMLK-UHFFFAOYSA-N
MW297.31 g/mol
LogP3.93
Rot. Bonds5

About 2-(3-nitro-4-propoxyphenyl)-1H-benzimidazole

2-(3-nitro-4-propoxyphenyl)-1H-benzimidazole (PubChem CID 110538737) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-(3-nitro-4-propoxyphenyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-(3-nitro-4-propoxyphenyl)-1H-benzimidazole
PubChem CID110538737
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name2-(3-nitro-4-propoxyphenyl)-1H-benzimidazole
SMILESCCCOc1ccc(-c2nc3ccccc3[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15N3O3/c1-2-9-22-15-8-7-11(10-14(15)19(20)21)16-17-12-5-3-4-6-13(12)18-16/h3-8,10H,2,9H2,1H3,(H,17,18)
InChIKeyAVSJKIYTMJMMLK-UHFFFAOYSA-N
XLogP3.93
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 ≤ 53.93
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-(3-nitro-4-propoxyphenyl)-1H-benzimidazole?
The IUPAC name of 2-(3-nitro-4-propoxyphenyl)-1H-benzimidazole (CID 110538737) is 2-(3-nitro-4-propoxyphenyl)-1H-benzimidazole.
What is the SMILES notation for 2-(3-nitro-4-propoxyphenyl)-1H-benzimidazole?
The canonical SMILES for 2-(3-nitro-4-propoxyphenyl)-1H-benzimidazole is CCCOc1ccc(-c2nc3ccccc3[nH]2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(3-nitro-4-propoxyphenyl)-1H-benzimidazole?
The InChIKey is AVSJKIYTMJMMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-2-9-22-15-8-7-11(10-14(15)19(20)21)16-17-12-5-3-4-6-13(12)18-16/h3-8,10H,2,9H2,1H3,(H,17,18).
What are the key properties of 2-(3-nitro-4-propoxyphenyl)-1H-benzimidazole?
2-(3-nitro-4-propoxyphenyl)-1H-benzimidazole has a molecular weight of 297.31 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitro-4-propoxyphenyl)-1H-benzimidazole is sourced from PubChem (CID 110538737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).