5-(butan-2-yloxymethyl)-1-methyl-2-nitroimidazole

C9H15N3O3 — CID 129031728

IUPAC5-(butan-2-yloxymethyl)-1-methyl-2-nitroimidazole
SMILESCCC(C)OCc1cnc([N+](=O)[O-])n1C
InChIInChI=1S/C9H15N3O3/c1-4-7(2)15-6-8-5-10-9(11(8)3)12(13)14/h5,7H,4,6H2,1-3H3
InChIKeyFTGBZOQTJSRWOL-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.64
Rot. Bonds5

About 5-(butan-2-yloxymethyl)-1-methyl-2-nitroimidazole

5-(butan-2-yloxymethyl)-1-methyl-2-nitroimidazole (PubChem CID 129031728) has the molecular formula C9H15N3O3 and a molecular weight of 213.24 g/mol. Its IUPAC name is 5-(butan-2-yloxymethyl)-1-methyl-2-nitroimidazole.

Molecular Properties

Compound Name5-(butan-2-yloxymethyl)-1-methyl-2-nitroimidazole
PubChem CID129031728
Molecular FormulaC9H15N3O3
Molecular Weight213.24 g/mol
Exact Mass213.11
IUPAC Name5-(butan-2-yloxymethyl)-1-methyl-2-nitroimidazole
SMILESCCC(C)OCc1cnc([N+](=O)[O-])n1C
InChIInChI=1S/C9H15N3O3/c1-4-7(2)15-6-8-5-10-9(11(8)3)12(13)14/h5,7H,4,6H2,1-3H3
InChIKeyFTGBZOQTJSRWOL-UHFFFAOYSA-N
XLogP1.64
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-(butan-2-yloxymethyl)-1-methyl-2-nitroimidazole?
The IUPAC name of 5-(butan-2-yloxymethyl)-1-methyl-2-nitroimidazole (CID 129031728) is 5-(butan-2-yloxymethyl)-1-methyl-2-nitroimidazole.
What is the SMILES notation for 5-(butan-2-yloxymethyl)-1-methyl-2-nitroimidazole?
The canonical SMILES for 5-(butan-2-yloxymethyl)-1-methyl-2-nitroimidazole is CCC(C)OCc1cnc([N+](=O)[O-])n1C.
What is the InChIKey of 5-(butan-2-yloxymethyl)-1-methyl-2-nitroimidazole?
The InChIKey is FTGBZOQTJSRWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3/c1-4-7(2)15-6-8-5-10-9(11(8)3)12(13)14/h5,7H,4,6H2,1-3H3.
What are the key properties of 5-(butan-2-yloxymethyl)-1-methyl-2-nitroimidazole?
5-(butan-2-yloxymethyl)-1-methyl-2-nitroimidazole has a molecular weight of 213.24 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butan-2-yloxymethyl)-1-methyl-2-nitroimidazole is sourced from PubChem (CID 129031728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).