ethyl 6-(difluoromethyl)-5-methyl-3-nitropyridine-2-carboxylate

C10H10F2N2O4 — CID 133099278

IUPACethyl 6-(difluoromethyl)-5-methyl-3-nitropyridine-2-carboxylate
SMILESCCOC(=O)c1nc(C(F)F)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10F2N2O4/c1-3-18-10(15)8-6(14(16)17)4-5(2)7(13-8)9(11)12/h4,9H,3H2,1-2H3
InChIKeyQSTIOOABYAYDGR-UHFFFAOYSA-N
MW260.20 g/mol
LogP2.41
Rot. Bonds4

About ethyl 6-(difluoromethyl)-5-methyl-3-nitropyridine-2-carboxylate

ethyl 6-(difluoromethyl)-5-methyl-3-nitropyridine-2-carboxylate (PubChem CID 133099278) has the molecular formula C10H10F2N2O4 and a molecular weight of 260.20 g/mol. Its IUPAC name is ethyl 6-(difluoromethyl)-5-methyl-3-nitropyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(difluoromethyl)-5-methyl-3-nitropyridine-2-carboxylate
PubChem CID133099278
Molecular FormulaC10H10F2N2O4
Molecular Weight260.20 g/mol
Exact Mass260.06
IUPAC Nameethyl 6-(difluoromethyl)-5-methyl-3-nitropyridine-2-carboxylate
SMILESCCOC(=O)c1nc(C(F)F)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10F2N2O4/c1-3-18-10(15)8-6(14(16)17)4-5(2)7(13-8)9(11)12/h4,9H,3H2,1-2H3
InChIKeyQSTIOOABYAYDGR-UHFFFAOYSA-N
XLogP2.41
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.20
LogP ≤ 52.41
H-Bond Donors ≤ 50
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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Related Compounds

ethyl 5-(difluoromethyl)-6-iodo-3-nitropyridine-2-carboxylate
CID 133101673
ethyl 2-bromo-6-(difluoromethyl)-5-nitropyridine-3-carboxylate
CID 134670850
ethyl 6-(difluoromethyl)-5-hydroxy-4-nitropyridine-2-carboxylate
CID 133103096
ethyl 6-bromo-3-(difluoromethyl)-4-nitropyridine-2-carboxylate
CID 134675368
ethyl 3-(difluoromethyl)-5-methyl-6-nitropyridine-2-carboxylate
CID 133098678
ethyl 2-(difluoromethyl)-6-methyl-3-nitropyridine-4-carboxylate
CID 133099188
ethyl 6-(difluoromethyl)-5-nitropyridine-3-carboxylate
CID 134672171
ethyl 1-(2,2-difluoroethyl)-4-nitropyrazole-3-carboxylate
CID 122170828
diethyl 6-methyl-5-nitropyridine-2,3-dicarboxylate
CID 18937855
ethyl 2-[6-(difluoromethyl)-2-fluoro-5-nitro-3-pyridinyl]acetate
CID 133104681
ethyl 2-amino-6-(difluoromethyl)-4-nitropyridine-3-carboxylate
CID 134658658
ethyl 6-amino-4-(difluoromethyl)-3-nitropyridine-2-carboxylate
CID 134670512

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(difluoromethyl)-5-methyl-3-nitropyridine-2-carboxylate?
The IUPAC name of ethyl 6-(difluoromethyl)-5-methyl-3-nitropyridine-2-carboxylate (CID 133099278) is ethyl 6-(difluoromethyl)-5-methyl-3-nitropyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-(difluoromethyl)-5-methyl-3-nitropyridine-2-carboxylate?
The canonical SMILES for ethyl 6-(difluoromethyl)-5-methyl-3-nitropyridine-2-carboxylate is CCOC(=O)c1nc(C(F)F)c(C)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 6-(difluoromethyl)-5-methyl-3-nitropyridine-2-carboxylate?
The InChIKey is QSTIOOABYAYDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N2O4/c1-3-18-10(15)8-6(14(16)17)4-5(2)7(13-8)9(11)12/h4,9H,3H2,1-2H3.
What are the key properties of ethyl 6-(difluoromethyl)-5-methyl-3-nitropyridine-2-carboxylate?
ethyl 6-(difluoromethyl)-5-methyl-3-nitropyridine-2-carboxylate has a molecular weight of 260.20 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(difluoromethyl)-5-methyl-3-nitropyridine-2-carboxylate is sourced from PubChem (CID 133099278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).