1-(2-fluoro-3-methoxypropyl)-2-nitroimidazole

C7H10FN3O3 — CID 14458239

IUPAC1-(2-fluoro-3-methoxypropyl)-2-nitroimidazole
SMILESCOCC(F)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C7H10FN3O3/c1-14-5-6(8)4-10-3-2-9-7(10)11(12)13/h2-3,6H,4-5H2,1H3
InChIKeyROKKHSZAMSTGCK-UHFFFAOYSA-N
MW203.17 g/mol
LogP0.78
Rot. Bonds5

About 1-(2-fluoro-3-methoxypropyl)-2-nitroimidazole

1-(2-fluoro-3-methoxypropyl)-2-nitroimidazole (PubChem CID 14458239) has the molecular formula C7H10FN3O3 and a molecular weight of 203.17 g/mol. Its IUPAC name is 1-(2-fluoro-3-methoxypropyl)-2-nitroimidazole.

Molecular Properties

Compound Name1-(2-fluoro-3-methoxypropyl)-2-nitroimidazole
PubChem CID14458239
Molecular FormulaC7H10FN3O3
Molecular Weight203.17 g/mol
Exact Mass203.07
IUPAC Name1-(2-fluoro-3-methoxypropyl)-2-nitroimidazole
SMILESCOCC(F)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C7H10FN3O3/c1-14-5-6(8)4-10-3-2-9-7(10)11(12)13/h2-3,6H,4-5H2,1H3
InChIKeyROKKHSZAMSTGCK-UHFFFAOYSA-N
XLogP0.78
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.17
LogP ≤ 50.78
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 1-(2-fluoro-3-methoxypropyl)-2-nitroimidazole?
The IUPAC name of 1-(2-fluoro-3-methoxypropyl)-2-nitroimidazole (CID 14458239) is 1-(2-fluoro-3-methoxypropyl)-2-nitroimidazole.
What is the SMILES notation for 1-(2-fluoro-3-methoxypropyl)-2-nitroimidazole?
The canonical SMILES for 1-(2-fluoro-3-methoxypropyl)-2-nitroimidazole is COCC(F)Cn1ccnc1[N+](=O)[O-].
What is the InChIKey of 1-(2-fluoro-3-methoxypropyl)-2-nitroimidazole?
The InChIKey is ROKKHSZAMSTGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10FN3O3/c1-14-5-6(8)4-10-3-2-9-7(10)11(12)13/h2-3,6H,4-5H2,1H3.
What are the key properties of 1-(2-fluoro-3-methoxypropyl)-2-nitroimidazole?
1-(2-fluoro-3-methoxypropyl)-2-nitroimidazole has a molecular weight of 203.17 g/mol, XLogP of 0.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-3-methoxypropyl)-2-nitroimidazole is sourced from PubChem (CID 14458239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).