5-(difluoromethyl)-1-methyl-4-nitroimidazole

C5H5F2N3O2 — CID 162341925

IUPAC5-(difluoromethyl)-1-methyl-4-nitroimidazole
SMILESCn1cnc([N+](=O)[O-])c1C(F)F
InChIInChI=1S/C5H5F2N3O2/c1-9-2-8-5(10(11)12)3(9)4(6)7/h2,4H,1H3
InChIKeyBQQVBLCASXJMGT-UHFFFAOYSA-N
MW177.11 g/mol
LogP1.27
Rot. Bonds2

About 5-(difluoromethyl)-1-methyl-4-nitroimidazole

5-(difluoromethyl)-1-methyl-4-nitroimidazole (PubChem CID 162341925) has the molecular formula C5H5F2N3O2 and a molecular weight of 177.11 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-methyl-4-nitroimidazole.

Molecular Properties

Compound Name5-(difluoromethyl)-1-methyl-4-nitroimidazole
PubChem CID162341925
Molecular FormulaC5H5F2N3O2
Molecular Weight177.11 g/mol
Exact Mass177.03
IUPAC Name5-(difluoromethyl)-1-methyl-4-nitroimidazole
SMILESCn1cnc([N+](=O)[O-])c1C(F)F
InChIInChI=1S/C5H5F2N3O2/c1-9-2-8-5(10(11)12)3(9)4(6)7/h2,4H,1H3
InChIKeyBQQVBLCASXJMGT-UHFFFAOYSA-N
XLogP1.27
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.11
LogP ≤ 51.27
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 5-(difluoromethyl)-1-methyl-4-nitroimidazole?
The IUPAC name of 5-(difluoromethyl)-1-methyl-4-nitroimidazole (CID 162341925) is 5-(difluoromethyl)-1-methyl-4-nitroimidazole.
What is the SMILES notation for 5-(difluoromethyl)-1-methyl-4-nitroimidazole?
The canonical SMILES for 5-(difluoromethyl)-1-methyl-4-nitroimidazole is Cn1cnc([N+](=O)[O-])c1C(F)F.
What is the InChIKey of 5-(difluoromethyl)-1-methyl-4-nitroimidazole?
The InChIKey is BQQVBLCASXJMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F2N3O2/c1-9-2-8-5(10(11)12)3(9)4(6)7/h2,4H,1H3.
What are the key properties of 5-(difluoromethyl)-1-methyl-4-nitroimidazole?
5-(difluoromethyl)-1-methyl-4-nitroimidazole has a molecular weight of 177.11 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1-methyl-4-nitroimidazole is sourced from PubChem (CID 162341925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).