2-[2,2-difluoroethyl(methyl)amino]-6-(methylamino)-5-nitropyridine-3-carboxylic acid

C10H12F2N4O4 — CID 89273595

IUPAC2-[2,2-difluoroethyl(methyl)amino]-6-(methylamino)-5-nitropyridine-3-carboxylic acid
SMILESCNc1nc(N(C)CC(F)F)c(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12F2N4O4/c1-13-8-6(16(19)20)3-5(10(17)18)9(14-8)15(2)4-7(11)12/h3,7H,4H2,1-2H3,(H,13,14)(H,17,18)
InChIKeyOXHVQHITZIQSGX-UHFFFAOYSA-N
MW290.23 g/mol
LogP1.43
Rot. Bonds6

About 2-[2,2-difluoroethyl(methyl)amino]-6-(methylamino)-5-nitropyridine-3-carboxylic acid

2-[2,2-difluoroethyl(methyl)amino]-6-(methylamino)-5-nitropyridine-3-carboxylic acid (PubChem CID 89273595) has the molecular formula C10H12F2N4O4 and a molecular weight of 290.23 g/mol. Its IUPAC name is 2-[2,2-difluoroethyl(methyl)amino]-6-(methylamino)-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2,2-difluoroethyl(methyl)amino]-6-(methylamino)-5-nitropyridine-3-carboxylic acid
PubChem CID89273595
Molecular FormulaC10H12F2N4O4
Molecular Weight290.23 g/mol
Exact Mass290.08
IUPAC Name2-[2,2-difluoroethyl(methyl)amino]-6-(methylamino)-5-nitropyridine-3-carboxylic acid
SMILESCNc1nc(N(C)CC(F)F)c(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12F2N4O4/c1-13-8-6(16(19)20)3-5(10(17)18)9(14-8)15(2)4-7(11)12/h3,7H,4H2,1-2H3,(H,13,14)(H,17,18)
InChIKeyOXHVQHITZIQSGX-UHFFFAOYSA-N
XLogP1.43
TPSA108.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 51.43
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 2-[2,2-difluoroethyl(methyl)amino]-6-(methylamino)-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 2-[2,2-difluoroethyl(methyl)amino]-6-(methylamino)-5-nitropyridine-3-carboxylic acid (CID 89273595) is 2-[2,2-difluoroethyl(methyl)amino]-6-(methylamino)-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2,2-difluoroethyl(methyl)amino]-6-(methylamino)-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 2-[2,2-difluoroethyl(methyl)amino]-6-(methylamino)-5-nitropyridine-3-carboxylic acid is CNc1nc(N(C)CC(F)F)c(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 2-[2,2-difluoroethyl(methyl)amino]-6-(methylamino)-5-nitropyridine-3-carboxylic acid?
The InChIKey is OXHVQHITZIQSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N4O4/c1-13-8-6(16(19)20)3-5(10(17)18)9(14-8)15(2)4-7(11)12/h3,7H,4H2,1-2H3,(H,13,14)(H,17,18).
What are the key properties of 2-[2,2-difluoroethyl(methyl)amino]-6-(methylamino)-5-nitropyridine-3-carboxylic acid?
2-[2,2-difluoroethyl(methyl)amino]-6-(methylamino)-5-nitropyridine-3-carboxylic acid has a molecular weight of 290.23 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-difluoroethyl(methyl)amino]-6-(methylamino)-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 89273595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).