1-hexyl-4-nitroimidazole

C9H15N3O2 — CID 26793694

IUPAC1-hexyl-4-nitroimidazole
SMILESCCCCCCn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C9H15N3O2/c1-2-3-4-5-6-11-7-9(10-8-11)12(13)14/h7-8H,2-6H2,1H3
InChIKeyCXGRRGXIBRJOPB-UHFFFAOYSA-N
MW197.24 g/mol
LogP2.37
Rot. Bonds6

About 1-hexyl-4-nitroimidazole

1-hexyl-4-nitroimidazole (PubChem CID 26793694) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 1-hexyl-4-nitroimidazole.

Molecular Properties

Compound Name1-hexyl-4-nitroimidazole
PubChem CID26793694
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name1-hexyl-4-nitroimidazole
SMILESCCCCCCn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C9H15N3O2/c1-2-3-4-5-6-11-7-9(10-8-11)12(13)14/h7-8H,2-6H2,1H3
InChIKeyCXGRRGXIBRJOPB-UHFFFAOYSA-N
XLogP2.37
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-hexyl-4-nitroimidazole?
The IUPAC name of 1-hexyl-4-nitroimidazole (CID 26793694) is 1-hexyl-4-nitroimidazole.
What is the SMILES notation for 1-hexyl-4-nitroimidazole?
The canonical SMILES for 1-hexyl-4-nitroimidazole is CCCCCCn1cnc([N+](=O)[O-])c1.
What is the InChIKey of 1-hexyl-4-nitroimidazole?
The InChIKey is CXGRRGXIBRJOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-2-3-4-5-6-11-7-9(10-8-11)12(13)14/h7-8H,2-6H2,1H3.
What are the key properties of 1-hexyl-4-nitroimidazole?
1-hexyl-4-nitroimidazole has a molecular weight of 197.24 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-4-nitroimidazole is sourced from PubChem (CID 26793694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).