1-ethyl-2-methyl-4-nitroimidazole

C6H9N3O2 — CID 676436

IUPAC1-ethyl-2-methyl-4-nitroimidazole
SMILESCCn1cc([N+](=O)[O-])nc1C
InChIInChI=1S/C6H9N3O2/c1-3-8-4-6(9(10)11)7-5(8)2/h4H,3H2,1-2H3
InChIKeyAILAZDVPNOAKOA-UHFFFAOYSA-N
MW155.16 g/mol
LogP1.12
Rot. Bonds2

About 1-ethyl-2-methyl-4-nitroimidazole

1-ethyl-2-methyl-4-nitroimidazole (PubChem CID 676436) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is 1-ethyl-2-methyl-4-nitroimidazole.

Molecular Properties

Compound Name1-ethyl-2-methyl-4-nitroimidazole
PubChem CID676436
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Name1-ethyl-2-methyl-4-nitroimidazole
SMILESCCn1cc([N+](=O)[O-])nc1C
InChIInChI=1S/C6H9N3O2/c1-3-8-4-6(9(10)11)7-5(8)2/h4H,3H2,1-2H3
InChIKeyAILAZDVPNOAKOA-UHFFFAOYSA-N
XLogP1.12
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 51.12
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-ethyl-2-methyl-4-nitroimidazole?
The IUPAC name of 1-ethyl-2-methyl-4-nitroimidazole (CID 676436) is 1-ethyl-2-methyl-4-nitroimidazole.
What is the SMILES notation for 1-ethyl-2-methyl-4-nitroimidazole?
The canonical SMILES for 1-ethyl-2-methyl-4-nitroimidazole is CCn1cc([N+](=O)[O-])nc1C.
What is the InChIKey of 1-ethyl-2-methyl-4-nitroimidazole?
The InChIKey is AILAZDVPNOAKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2/c1-3-8-4-6(9(10)11)7-5(8)2/h4H,3H2,1-2H3.
What are the key properties of 1-ethyl-2-methyl-4-nitroimidazole?
1-ethyl-2-methyl-4-nitroimidazole has a molecular weight of 155.16 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-methyl-4-nitroimidazole is sourced from PubChem (CID 676436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).