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

C17H17N3O3 — CID 110538074

IUPAC6-methyl-2-(3-nitro-4-propoxyphenyl)-1H-benzimidazole
SMILESCCCOc1ccc(-c2nc3ccc(C)cc3[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O3/c1-3-8-23-16-7-5-12(10-15(16)20(21)22)17-18-13-6-4-11(2)9-14(13)19-17/h4-7,9-10H,3,8H2,1-2H3,(H,18,19)
InChIKeyQYPBTXMCGIMBAC-UHFFFAOYSA-N
MW311.34 g/mol
LogP4.24
Rot. Bonds5

About 6-methyl-2-(3-nitro-4-propoxyphenyl)-1H-benzimidazole

6-methyl-2-(3-nitro-4-propoxyphenyl)-1H-benzimidazole (PubChem CID 110538074) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 6-methyl-2-(3-nitro-4-propoxyphenyl)-1H-benzimidazole.

Molecular Properties

Compound Name6-methyl-2-(3-nitro-4-propoxyphenyl)-1H-benzimidazole
PubChem CID110538074
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name6-methyl-2-(3-nitro-4-propoxyphenyl)-1H-benzimidazole
SMILESCCCOc1ccc(-c2nc3ccc(C)cc3[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O3/c1-3-8-23-16-7-5-12(10-15(16)20(21)22)17-18-13-6-4-11(2)9-14(13)19-17/h4-7,9-10H,3,8H2,1-2H3,(H,18,19)
InChIKeyQYPBTXMCGIMBAC-UHFFFAOYSA-N
XLogP4.24
TPSA81.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 54.24
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 6-methyl-2-(3-nitro-4-propoxyphenyl)-1H-benzimidazole?
The IUPAC name of 6-methyl-2-(3-nitro-4-propoxyphenyl)-1H-benzimidazole (CID 110538074) is 6-methyl-2-(3-nitro-4-propoxyphenyl)-1H-benzimidazole.
What is the SMILES notation for 6-methyl-2-(3-nitro-4-propoxyphenyl)-1H-benzimidazole?
The canonical SMILES for 6-methyl-2-(3-nitro-4-propoxyphenyl)-1H-benzimidazole is CCCOc1ccc(-c2nc3ccc(C)cc3[nH]2)cc1[N+](=O)[O-].
What is the InChIKey of 6-methyl-2-(3-nitro-4-propoxyphenyl)-1H-benzimidazole?
The InChIKey is QYPBTXMCGIMBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-3-8-23-16-7-5-12(10-15(16)20(21)22)17-18-13-6-4-11(2)9-14(13)19-17/h4-7,9-10H,3,8H2,1-2H3,(H,18,19).
What are the key properties of 6-methyl-2-(3-nitro-4-propoxyphenyl)-1H-benzimidazole?
6-methyl-2-(3-nitro-4-propoxyphenyl)-1H-benzimidazole has a molecular weight of 311.34 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(3-nitro-4-propoxyphenyl)-1H-benzimidazole is sourced from PubChem (CID 110538074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).