1-butyl-2-methyl-4-nitroimidazole

C8H13N3O2 — CID 2801466

IUPAC1-butyl-2-methyl-4-nitroimidazole
SMILESCCCCn1cc([N+](=O)[O-])nc1C
InChIInChI=1S/C8H13N3O2/c1-3-4-5-10-6-8(11(12)13)9-7(10)2/h6H,3-5H2,1-2H3
InChIKeyQZJVHLRSLFVNTO-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.90
Rot. Bonds4

About 1-butyl-2-methyl-4-nitroimidazole

1-butyl-2-methyl-4-nitroimidazole (PubChem CID 2801466) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 1-butyl-2-methyl-4-nitroimidazole.

Molecular Properties

Compound Name1-butyl-2-methyl-4-nitroimidazole
PubChem CID2801466
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name1-butyl-2-methyl-4-nitroimidazole
SMILESCCCCn1cc([N+](=O)[O-])nc1C
InChIInChI=1S/C8H13N3O2/c1-3-4-5-10-6-8(11(12)13)9-7(10)2/h6H,3-5H2,1-2H3
InChIKeyQZJVHLRSLFVNTO-UHFFFAOYSA-N
XLogP1.90
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.90
H-Bond Donors ≤ 50
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 1-butyl-2-methyl-4-nitroimidazole?
The IUPAC name of 1-butyl-2-methyl-4-nitroimidazole (CID 2801466) is 1-butyl-2-methyl-4-nitroimidazole.
What is the SMILES notation for 1-butyl-2-methyl-4-nitroimidazole?
The canonical SMILES for 1-butyl-2-methyl-4-nitroimidazole is CCCCn1cc([N+](=O)[O-])nc1C.
What is the InChIKey of 1-butyl-2-methyl-4-nitroimidazole?
The InChIKey is QZJVHLRSLFVNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-3-4-5-10-6-8(11(12)13)9-7(10)2/h6H,3-5H2,1-2H3.
What are the key properties of 1-butyl-2-methyl-4-nitroimidazole?
1-butyl-2-methyl-4-nitroimidazole has a molecular weight of 183.21 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-methyl-4-nitroimidazole is sourced from PubChem (CID 2801466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).