5-(1-methyl-4-nitropyrrolidin-3-yl)-2-(trifluoromethyl)pyridine

C11H12F3N3O2 — CID 146402114

IUPAC5-(1-methyl-4-nitropyrrolidin-3-yl)-2-(trifluoromethyl)pyridine
SMILESCN1CC(c2ccc(C(F)(F)F)nc2)C([N+](=O)[O-])C1
InChIInChI=1S/C11H12F3N3O2/c1-16-5-8(9(6-16)17(18)19)7-2-3-10(15-4-7)11(12,13)14/h2-4,8-9H,5-6H2,1H3
InChIKeyOULMGEURUAOLDI-UHFFFAOYSA-N
MW275.23 g/mol
LogP1.77
Rot. Bonds2

About 5-(1-methyl-4-nitropyrrolidin-3-yl)-2-(trifluoromethyl)pyridine

5-(1-methyl-4-nitropyrrolidin-3-yl)-2-(trifluoromethyl)pyridine (PubChem CID 146402114) has the molecular formula C11H12F3N3O2 and a molecular weight of 275.23 g/mol. Its IUPAC name is 5-(1-methyl-4-nitropyrrolidin-3-yl)-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name5-(1-methyl-4-nitropyrrolidin-3-yl)-2-(trifluoromethyl)pyridine
PubChem CID146402114
Molecular FormulaC11H12F3N3O2
Molecular Weight275.23 g/mol
Exact Mass275.09
IUPAC Name5-(1-methyl-4-nitropyrrolidin-3-yl)-2-(trifluoromethyl)pyridine
SMILESCN1CC(c2ccc(C(F)(F)F)nc2)C([N+](=O)[O-])C1
InChIInChI=1S/C11H12F3N3O2/c1-16-5-8(9(6-16)17(18)19)7-2-3-10(15-4-7)11(12,13)14/h2-4,8-9H,5-6H2,1H3
InChIKeyOULMGEURUAOLDI-UHFFFAOYSA-N
XLogP1.77
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 51.77
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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Related Compounds

3-(1-Methyl-1-oxido-2-pyrrolidinyl)pyridine
CID 409
Nicotine 1'-N-oxide
CID 68107
nicotine N-oxide
CID 211457
Pheniramine N-oxide
CID 222605
rac-Nicotine 1-Oxide
CID 17785
5-Ethyl-2-(2-pyrrolidin-1-ylethyl)pyridine
CID 44456496
3-((1S,2S)-1-Methyl-1-oxido-2-pyrrolidinyl)pyridine
CID 12313859
6-Methylnicotine, (A+-)-
CID 5020711
n-Propylnicotine
CID 10398005
2-Fluoro-5-(1-methyl-2-pyrrolidinyl)pyridine
CID 10821243
3-[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]pyridine
CID 12960093
3-[(2S)-1,3-dimethylpyrrolidin-2-yl]pyridine
CID 13292847

Frequently Asked Questions

What is the IUPAC name of 5-(1-methyl-4-nitropyrrolidin-3-yl)-2-(trifluoromethyl)pyridine?
The IUPAC name of 5-(1-methyl-4-nitropyrrolidin-3-yl)-2-(trifluoromethyl)pyridine (CID 146402114) is 5-(1-methyl-4-nitropyrrolidin-3-yl)-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 5-(1-methyl-4-nitropyrrolidin-3-yl)-2-(trifluoromethyl)pyridine?
The canonical SMILES for 5-(1-methyl-4-nitropyrrolidin-3-yl)-2-(trifluoromethyl)pyridine is CN1CC(c2ccc(C(F)(F)F)nc2)C([N+](=O)[O-])C1.
What is the InChIKey of 5-(1-methyl-4-nitropyrrolidin-3-yl)-2-(trifluoromethyl)pyridine?
The InChIKey is OULMGEURUAOLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O2/c1-16-5-8(9(6-16)17(18)19)7-2-3-10(15-4-7)11(12,13)14/h2-4,8-9H,5-6H2,1H3.
What are the key properties of 5-(1-methyl-4-nitropyrrolidin-3-yl)-2-(trifluoromethyl)pyridine?
5-(1-methyl-4-nitropyrrolidin-3-yl)-2-(trifluoromethyl)pyridine has a molecular weight of 275.23 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methyl-4-nitropyrrolidin-3-yl)-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 146402114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).