6-nitro-2-undecyl-1H-benzimidazole

C18H27N3O2 — CID 163965028

IUPAC6-nitro-2-undecyl-1H-benzimidazole
SMILESCCCCCCCCCCCc1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C18H27N3O2/c1-2-3-4-5-6-7-8-9-10-11-18-19-16-13-12-15(21(22)23)14-17(16)20-18/h12-14H,2-11H2,1H3,(H,19,20)
InChIKeySKYFSQYUHZEHLY-UHFFFAOYSA-N
MW317.43 g/mol
LogP5.54
Rot. Bonds11

About 6-nitro-2-undecyl-1H-benzimidazole

6-nitro-2-undecyl-1H-benzimidazole (PubChem CID 163965028) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 6-nitro-2-undecyl-1H-benzimidazole.

Molecular Properties

Compound Name6-nitro-2-undecyl-1H-benzimidazole
PubChem CID163965028
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name6-nitro-2-undecyl-1H-benzimidazole
SMILESCCCCCCCCCCCc1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C18H27N3O2/c1-2-3-4-5-6-7-8-9-10-11-18-19-16-13-12-15(21(22)23)14-17(16)20-18/h12-14H,2-11H2,1H3,(H,19,20)
InChIKeySKYFSQYUHZEHLY-UHFFFAOYSA-N
XLogP5.54
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.43
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-nitro-2-undecyl-1H-benzimidazole?
The IUPAC name of 6-nitro-2-undecyl-1H-benzimidazole (CID 163965028) is 6-nitro-2-undecyl-1H-benzimidazole.
What is the SMILES notation for 6-nitro-2-undecyl-1H-benzimidazole?
The canonical SMILES for 6-nitro-2-undecyl-1H-benzimidazole is CCCCCCCCCCCc1nc2ccc([N+](=O)[O-])cc2[nH]1.
What is the InChIKey of 6-nitro-2-undecyl-1H-benzimidazole?
The InChIKey is SKYFSQYUHZEHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-2-3-4-5-6-7-8-9-10-11-18-19-16-13-12-15(21(22)23)14-17(16)20-18/h12-14H,2-11H2,1H3,(H,19,20).
What are the key properties of 6-nitro-2-undecyl-1H-benzimidazole?
6-nitro-2-undecyl-1H-benzimidazole has a molecular weight of 317.43 g/mol, XLogP of 5.54, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-undecyl-1H-benzimidazole is sourced from PubChem (CID 163965028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).