1-(3-nitro-2-pyridinyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H10F3N3O4 — CID 63708187

IUPAC1-(3-nitro-2-pyridinyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(c2ncccc2[N+](=O)[O-])C1
InChIInChI=1S/C11H10F3N3O4/c12-11(13,14)10(9(18)19)3-5-16(6-10)8-7(17(20)21)2-1-4-15-8/h1-2,4H,3,5-6H2,(H,18,19)
InChIKeyMGIRZKKCXYHIKB-UHFFFAOYSA-N
MW305.21 g/mol
LogP1.83
Rot. Bonds3

About 1-(3-nitro-2-pyridinyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(3-nitro-2-pyridinyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63708187) has the molecular formula C11H10F3N3O4 and a molecular weight of 305.21 g/mol. Its IUPAC name is 1-(3-nitro-2-pyridinyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-nitro-2-pyridinyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63708187
Molecular FormulaC11H10F3N3O4
Molecular Weight305.21 g/mol
Exact Mass305.06
IUPAC Name1-(3-nitro-2-pyridinyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(c2ncccc2[N+](=O)[O-])C1
InChIInChI=1S/C11H10F3N3O4/c12-11(13,14)10(9(18)19)3-5-16(6-10)8-7(17(20)21)2-1-4-15-8/h1-2,4H,3,5-6H2,(H,18,19)
InChIKeyMGIRZKKCXYHIKB-UHFFFAOYSA-N
XLogP1.83
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.21
LogP ≤ 51.83
H-Bond Donors ≤ 51
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-(3-nitro-2-pyridinyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-nitro-2-pyridinyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63708187) is 1-(3-nitro-2-pyridinyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-nitro-2-pyridinyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-nitro-2-pyridinyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)C1(C(F)(F)F)CCN(c2ncccc2[N+](=O)[O-])C1.
What is the InChIKey of 1-(3-nitro-2-pyridinyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MGIRZKKCXYHIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O4/c12-11(13,14)10(9(18)19)3-5-16(6-10)8-7(17(20)21)2-1-4-15-8/h1-2,4H,3,5-6H2,(H,18,19).
What are the key properties of 1-(3-nitro-2-pyridinyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(3-nitro-2-pyridinyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 305.21 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitro-2-pyridinyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63708187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).