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

C11H12F2N2O4 — CID 133098653

IUPACethyl 2-[4-(difluoromethyl)-6-methyl-2-nitro-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(C(F)F)cc(C)nc1[N+](=O)[O-]
InChIInChI=1S/C11H12F2N2O4/c1-3-19-9(16)5-8-7(10(12)13)4-6(2)14-11(8)15(17)18/h4,10H,3,5H2,1-2H3
InChIKeyCABNIMQFQOLOAN-UHFFFAOYSA-N
MW274.22 g/mol
LogP2.34
Rot. Bonds5

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

ethyl 2-[4-(difluoromethyl)-6-methyl-2-nitro-3-pyridinyl]acetate (PubChem CID 133098653) has the molecular formula C11H12F2N2O4 and a molecular weight of 274.22 g/mol. Its IUPAC name is ethyl 2-[4-(difluoromethyl)-6-methyl-2-nitro-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(difluoromethyl)-6-methyl-2-nitro-3-pyridinyl]acetate
PubChem CID133098653
Molecular FormulaC11H12F2N2O4
Molecular Weight274.22 g/mol
Exact Mass274.08
IUPAC Nameethyl 2-[4-(difluoromethyl)-6-methyl-2-nitro-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(C(F)F)cc(C)nc1[N+](=O)[O-]
InChIInChI=1S/C11H12F2N2O4/c1-3-19-9(16)5-8-7(10(12)13)4-6(2)14-11(8)15(17)18/h4,10H,3,5H2,1-2H3
InChIKeyCABNIMQFQOLOAN-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-[4-(difluoromethyl)-2-fluoro-6-methyl-3-pyridinyl]acetate
CID 133104810
ethyl 2-[2-chloro-4-(difluoromethyl)-6-methyl-3-pyridinyl]acetate
CID 134674976
ethyl 2-[4-(difluoromethyl)-2-fluoro-6-nitro-3-pyridinyl]acetate
CID 133104916
ethyl 2-[5-(difluoromethyl)-3-fluoro-2-nitro-4-pyridinyl]acetate
CID 133105114
ethyl 2-[5-(difluoromethyl)-4-fluoro-2-nitro-3-pyridinyl]acetate
CID 133104696
ethyl 2-[2-cyano-4-(difluoromethyl)-6-nitro-3-pyridinyl]acetate
CID 134671082
ethyl 2-[5-(difluoromethyl)-2-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134664146
ethyl 2-[5-chloro-6-(difluoromethyl)-2-nitro-3-pyridinyl]acetate
CID 134667820
ethyl 2-[4-(difluoromethyl)-2,6-difluoro-3-pyridinyl]acetate
CID 134669228
ethyl 2-[2,6-dibromo-4-(difluoromethyl)-3-pyridinyl]acetate
CID 134683692
ethyl 3-(difluoromethyl)-5-methyl-6-nitropyridine-2-carboxylate
CID 133098678
ethyl 2-[6-amino-4-(difluoromethyl)-3-nitro-2-pyridinyl]acetate
CID 134661846

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(difluoromethyl)-6-methyl-2-nitro-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[4-(difluoromethyl)-6-methyl-2-nitro-3-pyridinyl]acetate (CID 133098653) is ethyl 2-[4-(difluoromethyl)-6-methyl-2-nitro-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[4-(difluoromethyl)-6-methyl-2-nitro-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[4-(difluoromethyl)-6-methyl-2-nitro-3-pyridinyl]acetate is CCOC(=O)Cc1c(C(F)F)cc(C)nc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[4-(difluoromethyl)-6-methyl-2-nitro-3-pyridinyl]acetate?
The InChIKey is CABNIMQFQOLOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O4/c1-3-19-9(16)5-8-7(10(12)13)4-6(2)14-11(8)15(17)18/h4,10H,3,5H2,1-2H3.
What are the key properties of ethyl 2-[4-(difluoromethyl)-6-methyl-2-nitro-3-pyridinyl]acetate?
ethyl 2-[4-(difluoromethyl)-6-methyl-2-nitro-3-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-[4-(difluoromethyl)-6-methyl-2-nitro-3-pyridinyl]acetate is sourced from PubChem (CID 133098653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).