methyl 6-[methyl(2,2,2-trifluoroethyl)amino]-5-nitropyridine-2-carboxylate

C10H10F3N3O4 — CID 114403711

IUPACmethyl 6-[methyl(2,2,2-trifluoroethyl)amino]-5-nitropyridine-2-carboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(N(C)CC(F)(F)F)n1
InChIInChI=1S/C10H10F3N3O4/c1-15(5-10(11,12)13)8-7(16(18)19)4-3-6(14-8)9(17)20-2/h3-4H,5H2,1-2H3
InChIKeyDSMKUJABSCTXGU-UHFFFAOYSA-N
MW293.20 g/mol
LogP1.77
Rot. Bonds4

About methyl 6-[methyl(2,2,2-trifluoroethyl)amino]-5-nitropyridine-2-carboxylate

methyl 6-[methyl(2,2,2-trifluoroethyl)amino]-5-nitropyridine-2-carboxylate (PubChem CID 114403711) has the molecular formula C10H10F3N3O4 and a molecular weight of 293.20 g/mol. Its IUPAC name is methyl 6-[methyl(2,2,2-trifluoroethyl)amino]-5-nitropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[methyl(2,2,2-trifluoroethyl)amino]-5-nitropyridine-2-carboxylate
PubChem CID114403711
Molecular FormulaC10H10F3N3O4
Molecular Weight293.20 g/mol
Exact Mass293.06
IUPAC Namemethyl 6-[methyl(2,2,2-trifluoroethyl)amino]-5-nitropyridine-2-carboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(N(C)CC(F)(F)F)n1
InChIInChI=1S/C10H10F3N3O4/c1-15(5-10(11,12)13)8-7(16(18)19)4-3-6(14-8)9(17)20-2/h3-4H,5H2,1-2H3
InChIKeyDSMKUJABSCTXGU-UHFFFAOYSA-N
XLogP1.77
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.20
LogP ≤ 51.77
H-Bond Donors ≤ 50
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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Related Compounds

methyl 6-[3-(dimethylamino)propyl-methylamino]-5-nitropyridine-2-carboxylate
CID 114404135
methyl 6-[butyl(2-hydroxyethyl)amino]-5-nitropyridine-2-carboxylate
CID 114403802
methyl 5-nitro-6-[prop-2-enyl(propyl)amino]pyridine-2-carboxylate
CID 114404386
methyl 6-[methyl(2,2,2-trifluoroethyl)amino]pyrazine-2-carboxylate
CID 66456426
methyl 6-[2-cyanopropyl(ethyl)amino]-5-nitropyridine-2-carboxylate
CID 114403889
methyl 6-methylsulfanyl-5-nitropyridine-2-carboxylate
CID 114404806
methyl 6-[1-(dimethylamino)propan-2-ylamino]-5-nitropyridine-2-carboxylate
CID 114404408
methyl 6-(2-hydroxyethoxy)-5-nitropyridine-2-carboxylate
CID 114403191
methyl 6-(3-methoxypropoxy)-5-nitropyridine-2-carboxylate
CID 114403240
6-[methyl-[3-(methylamino)-3-oxopropyl]amino]-5-nitropyridine-2-carboxylic acid
CID 106916004
methyl 6-[2-(diethylamino)ethylamino]-5-nitropyridine-2-carboxylate
CID 114403410
methyl 6-(2-methoxyethylsulfanyl)-5-nitropyridine-2-carboxylate
CID 114404787

Frequently Asked Questions

What is the IUPAC name of methyl 6-[methyl(2,2,2-trifluoroethyl)amino]-5-nitropyridine-2-carboxylate?
The IUPAC name of methyl 6-[methyl(2,2,2-trifluoroethyl)amino]-5-nitropyridine-2-carboxylate (CID 114403711) is methyl 6-[methyl(2,2,2-trifluoroethyl)amino]-5-nitropyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[methyl(2,2,2-trifluoroethyl)amino]-5-nitropyridine-2-carboxylate?
The canonical SMILES for methyl 6-[methyl(2,2,2-trifluoroethyl)amino]-5-nitropyridine-2-carboxylate is COC(=O)c1ccc([N+](=O)[O-])c(N(C)CC(F)(F)F)n1.
What is the InChIKey of methyl 6-[methyl(2,2,2-trifluoroethyl)amino]-5-nitropyridine-2-carboxylate?
The InChIKey is DSMKUJABSCTXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O4/c1-15(5-10(11,12)13)8-7(16(18)19)4-3-6(14-8)9(17)20-2/h3-4H,5H2,1-2H3.
What are the key properties of methyl 6-[methyl(2,2,2-trifluoroethyl)amino]-5-nitropyridine-2-carboxylate?
methyl 6-[methyl(2,2,2-trifluoroethyl)amino]-5-nitropyridine-2-carboxylate has a molecular weight of 293.20 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[methyl(2,2,2-trifluoroethyl)amino]-5-nitropyridine-2-carboxylate is sourced from PubChem (CID 114403711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).