6-amino-2-(3,3-difluoropyrrolidin-1-yl)-5-nitropyridine-3-carboxylic acid

C10H10F2N4O4 — CID 71099568

IUPAC6-amino-2-(3,3-difluoropyrrolidin-1-yl)-5-nitropyridine-3-carboxylic acid
SMILESNc1nc(N2CCC(F)(F)C2)c(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10F2N4O4/c11-10(12)1-2-15(4-10)8-5(9(17)18)3-6(16(19)20)7(13)14-8/h3H,1-2,4H2,(H2,13,14)(H,17,18)
InChIKeyYWIRFRXCNNTTDP-UHFFFAOYSA-N
MW288.21 g/mol
LogP1.12
Rot. Bonds3

About 6-amino-2-(3,3-difluoropyrrolidin-1-yl)-5-nitropyridine-3-carboxylic acid

6-amino-2-(3,3-difluoropyrrolidin-1-yl)-5-nitropyridine-3-carboxylic acid (PubChem CID 71099568) has the molecular formula C10H10F2N4O4 and a molecular weight of 288.21 g/mol. Its IUPAC name is 6-amino-2-(3,3-difluoropyrrolidin-1-yl)-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-amino-2-(3,3-difluoropyrrolidin-1-yl)-5-nitropyridine-3-carboxylic acid
PubChem CID71099568
Molecular FormulaC10H10F2N4O4
Molecular Weight288.21 g/mol
Exact Mass288.07
IUPAC Name6-amino-2-(3,3-difluoropyrrolidin-1-yl)-5-nitropyridine-3-carboxylic acid
SMILESNc1nc(N2CCC(F)(F)C2)c(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10F2N4O4/c11-10(12)1-2-15(4-10)8-5(9(17)18)3-6(16(19)20)7(13)14-8/h3H,1-2,4H2,(H2,13,14)(H,17,18)
InChIKeyYWIRFRXCNNTTDP-UHFFFAOYSA-N
XLogP1.12
TPSA122.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.21
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 6-amino-2-(3,3-difluoropyrrolidin-1-yl)-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 6-amino-2-(3,3-difluoropyrrolidin-1-yl)-5-nitropyridine-3-carboxylic acid (CID 71099568) is 6-amino-2-(3,3-difluoropyrrolidin-1-yl)-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 6-amino-2-(3,3-difluoropyrrolidin-1-yl)-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 6-amino-2-(3,3-difluoropyrrolidin-1-yl)-5-nitropyridine-3-carboxylic acid is Nc1nc(N2CCC(F)(F)C2)c(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 6-amino-2-(3,3-difluoropyrrolidin-1-yl)-5-nitropyridine-3-carboxylic acid?
The InChIKey is YWIRFRXCNNTTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N4O4/c11-10(12)1-2-15(4-10)8-5(9(17)18)3-6(16(19)20)7(13)14-8/h3H,1-2,4H2,(H2,13,14)(H,17,18).
What are the key properties of 6-amino-2-(3,3-difluoropyrrolidin-1-yl)-5-nitropyridine-3-carboxylic acid?
6-amino-2-(3,3-difluoropyrrolidin-1-yl)-5-nitropyridine-3-carboxylic acid has a molecular weight of 288.21 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(3,3-difluoropyrrolidin-1-yl)-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 71099568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).