5-[3-(3-fluorophenyl)pyrrolidin-1-yl]-1-methyl-4-nitroimidazole

C14H15FN4O2 — CID 56826735

IUPAC5-[3-(3-fluorophenyl)pyrrolidin-1-yl]-1-methyl-4-nitroimidazole
SMILESCn1cnc([N+](=O)[O-])c1N1CCC(c2cccc(F)c2)C1
InChIInChI=1S/C14H15FN4O2/c1-17-9-16-13(19(20)21)14(17)18-6-5-11(8-18)10-3-2-4-12(15)7-10/h2-4,7,9,11H,5-6,8H2,1H3
InChIKeyOMXTZYVQKGFDIV-UHFFFAOYSA-N
MW290.30 g/mol
LogP2.46
Rot. Bonds3

About 5-[3-(3-fluorophenyl)pyrrolidin-1-yl]-1-methyl-4-nitroimidazole

5-[3-(3-fluorophenyl)pyrrolidin-1-yl]-1-methyl-4-nitroimidazole (PubChem CID 56826735) has the molecular formula C14H15FN4O2 and a molecular weight of 290.30 g/mol. Its IUPAC name is 5-[3-(3-fluorophenyl)pyrrolidin-1-yl]-1-methyl-4-nitroimidazole.

Molecular Properties

Compound Name5-[3-(3-fluorophenyl)pyrrolidin-1-yl]-1-methyl-4-nitroimidazole
PubChem CID56826735
Molecular FormulaC14H15FN4O2
Molecular Weight290.30 g/mol
Exact Mass290.12
IUPAC Name5-[3-(3-fluorophenyl)pyrrolidin-1-yl]-1-methyl-4-nitroimidazole
SMILESCn1cnc([N+](=O)[O-])c1N1CCC(c2cccc(F)c2)C1
InChIInChI=1S/C14H15FN4O2/c1-17-9-16-13(19(20)21)14(17)18-6-5-11(8-18)10-3-2-4-12(15)7-10/h2-4,7,9,11H,5-6,8H2,1H3
InChIKeyOMXTZYVQKGFDIV-UHFFFAOYSA-N
XLogP2.46
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 52.46
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-[3-(3-fluorophenyl)pyrrolidin-1-yl]-1-methyl-4-nitroimidazole?
The IUPAC name of 5-[3-(3-fluorophenyl)pyrrolidin-1-yl]-1-methyl-4-nitroimidazole (CID 56826735) is 5-[3-(3-fluorophenyl)pyrrolidin-1-yl]-1-methyl-4-nitroimidazole.
What is the SMILES notation for 5-[3-(3-fluorophenyl)pyrrolidin-1-yl]-1-methyl-4-nitroimidazole?
The canonical SMILES for 5-[3-(3-fluorophenyl)pyrrolidin-1-yl]-1-methyl-4-nitroimidazole is Cn1cnc([N+](=O)[O-])c1N1CCC(c2cccc(F)c2)C1.
What is the InChIKey of 5-[3-(3-fluorophenyl)pyrrolidin-1-yl]-1-methyl-4-nitroimidazole?
The InChIKey is OMXTZYVQKGFDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4O2/c1-17-9-16-13(19(20)21)14(17)18-6-5-11(8-18)10-3-2-4-12(15)7-10/h2-4,7,9,11H,5-6,8H2,1H3.
What are the key properties of 5-[3-(3-fluorophenyl)pyrrolidin-1-yl]-1-methyl-4-nitroimidazole?
5-[3-(3-fluorophenyl)pyrrolidin-1-yl]-1-methyl-4-nitroimidazole has a molecular weight of 290.30 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-fluorophenyl)pyrrolidin-1-yl]-1-methyl-4-nitroimidazole is sourced from PubChem (CID 56826735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).