ethyl 2-[3-(difluoromethyl)-4-methyl-6-nitro-2-pyridinyl]acetate

C11H12F2N2O4 — CID 133099088

IUPACethyl 2-[3-(difluoromethyl)-4-methyl-6-nitro-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1nc([N+](=O)[O-])cc(C)c1C(F)F
InChIInChI=1S/C11H12F2N2O4/c1-3-19-9(16)5-7-10(11(12)13)6(2)4-8(14-7)15(17)18/h4,11H,3,5H2,1-2H3
InChIKeyXEMKORNUZMTKAC-UHFFFAOYSA-N
MW274.22 g/mol
LogP2.34
Rot. Bonds5

About ethyl 2-[3-(difluoromethyl)-4-methyl-6-nitro-2-pyridinyl]acetate

ethyl 2-[3-(difluoromethyl)-4-methyl-6-nitro-2-pyridinyl]acetate (PubChem CID 133099088) has the molecular formula C11H12F2N2O4 and a molecular weight of 274.22 g/mol. Its IUPAC name is ethyl 2-[3-(difluoromethyl)-4-methyl-6-nitro-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(difluoromethyl)-4-methyl-6-nitro-2-pyridinyl]acetate
PubChem CID133099088
Molecular FormulaC11H12F2N2O4
Molecular Weight274.22 g/mol
Exact Mass274.08
IUPAC Nameethyl 2-[3-(difluoromethyl)-4-methyl-6-nitro-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1nc([N+](=O)[O-])cc(C)c1C(F)F
InChIInChI=1S/C11H12F2N2O4/c1-3-19-9(16)5-7-10(11(12)13)6(2)4-8(14-7)15(17)18/h4,11H,3,5H2,1-2H3
InChIKeyXEMKORNUZMTKAC-UHFFFAOYSA-N
XLogP2.34
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.22
LogP ≤ 52.34
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 2-[6-amino-3-(difluoromethyl)-4-methyl-2-pyridinyl]acetate
CID 134670432
ethyl 2-[3-(difluoromethyl)-6-iodo-4-methyl-2-pyridinyl]acetate
CID 133101760
ethyl 2-[3-(difluoromethyl)-6-methoxy-4-methyl-2-pyridinyl]acetate
CID 133100324
ethyl 2-[4-(difluoromethyl)-2-fluoro-6-nitro-3-pyridinyl]acetate
CID 133104916
ethyl 2-[4,6-diamino-3-(difluoromethyl)-2-pyridinyl]acetate
CID 134676216
ethyl 2-[3-(difluoromethyl)-5-fluoro-4-nitro-2-pyridinyl]acetate
CID 133104912
ethyl 2-[6-amino-4-(difluoromethyl)-3-nitro-2-pyridinyl]acetate
CID 134661846
ethyl 3-(difluoromethyl)-2-methoxy-6-nitropyridine-4-carboxylate
CID 133099289
ethyl 2-[2-cyano-4-(difluoromethyl)-6-nitro-3-pyridinyl]acetate
CID 134671082
ethyl 2-[6-(aminomethyl)-4-bromo-3-(difluoromethyl)-2-pyridinyl]acetate
CID 134675354
ethyl 2-[6-(difluoromethyl)-4-iodo-5-nitro-2-pyridinyl]acetate
CID 133100905
ethyl 2-[4-cyano-5-(difluoromethyl)-6-nitro-2-pyridinyl]acetate
CID 133107228

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(difluoromethyl)-4-methyl-6-nitro-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[3-(difluoromethyl)-4-methyl-6-nitro-2-pyridinyl]acetate (CID 133099088) is ethyl 2-[3-(difluoromethyl)-4-methyl-6-nitro-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[3-(difluoromethyl)-4-methyl-6-nitro-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[3-(difluoromethyl)-4-methyl-6-nitro-2-pyridinyl]acetate is CCOC(=O)Cc1nc([N+](=O)[O-])cc(C)c1C(F)F.
What is the InChIKey of ethyl 2-[3-(difluoromethyl)-4-methyl-6-nitro-2-pyridinyl]acetate?
The InChIKey is XEMKORNUZMTKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O4/c1-3-19-9(16)5-7-10(11(12)13)6(2)4-8(14-7)15(17)18/h4,11H,3,5H2,1-2H3.
What are the key properties of ethyl 2-[3-(difluoromethyl)-4-methyl-6-nitro-2-pyridinyl]acetate?
ethyl 2-[3-(difluoromethyl)-4-methyl-6-nitro-2-pyridinyl]acetate has a molecular weight of 274.22 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(difluoromethyl)-4-methyl-6-nitro-2-pyridinyl]acetate is sourced from PubChem (CID 133099088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).