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

C9H7BrF2N2O4 — CID 134670850

IUPACethyl 2-bromo-6-(difluoromethyl)-5-nitropyridine-3-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])c(C(F)F)nc1Br
InChIInChI=1S/C9H7BrF2N2O4/c1-2-18-9(15)4-3-5(14(16)17)6(8(11)12)13-7(4)10/h3,8H,2H2,1H3
InChIKeyYFLCYJJTULVXPY-UHFFFAOYSA-N
MW325.07 g/mol
LogP2.87
Rot. Bonds4

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

ethyl 2-bromo-6-(difluoromethyl)-5-nitropyridine-3-carboxylate (PubChem CID 134670850) has the molecular formula C9H7BrF2N2O4 and a molecular weight of 325.07 g/mol. Its IUPAC name is ethyl 2-bromo-6-(difluoromethyl)-5-nitropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromo-6-(difluoromethyl)-5-nitropyridine-3-carboxylate
PubChem CID134670850
Molecular FormulaC9H7BrF2N2O4
Molecular Weight325.07 g/mol
Exact Mass323.96
IUPAC Nameethyl 2-bromo-6-(difluoromethyl)-5-nitropyridine-3-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])c(C(F)F)nc1Br
InChIInChI=1S/C9H7BrF2N2O4/c1-2-18-9(15)4-3-5(14(16)17)6(8(11)12)13-7(4)10/h3,8H,2H2,1H3
InChIKeyYFLCYJJTULVXPY-UHFFFAOYSA-N
XLogP2.87
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.07
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-bromo-6-(difluoromethyl)-5-hydroxypyridine-3-carboxylate
CID 134684348
ethyl 6-(difluoromethyl)-5-methyl-3-nitropyridine-2-carboxylate
CID 133099278
ethyl 6-(difluoromethyl)-5-nitropyridine-3-carboxylate
CID 134672171
ethyl 2-(difluoromethyl)-6-methyl-3-nitropyridine-4-carboxylate
CID 133099188
ethyl 2-[6-(difluoromethyl)-2-fluoro-5-nitro-3-pyridinyl]acetate
CID 133104681
ethyl 6-(difluoromethyl)-5-hydroxy-4-nitropyridine-2-carboxylate
CID 133103096
ethyl 6-bromo-3-(difluoromethyl)-4-nitropyridine-2-carboxylate
CID 134675368
2-bromo-6-(difluoromethyl)-3-methoxy-5-nitropyridine
CID 119020021
ethyl 2-(bromomethyl)-4-(difluoromethoxy)-5-nitrobenzoate
CID 171017069
diethyl 6-methyl-5-nitropyridine-2,3-dicarboxylate
CID 18937855
ethyl 2-acetamido-4,5-dinitrobenzoate
CID 4104905
ethyl 5-bromo-2-fluoro-4-nitrobenzoate
CID 134633545

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-6-(difluoromethyl)-5-nitropyridine-3-carboxylate?
The IUPAC name of ethyl 2-bromo-6-(difluoromethyl)-5-nitropyridine-3-carboxylate (CID 134670850) is ethyl 2-bromo-6-(difluoromethyl)-5-nitropyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-bromo-6-(difluoromethyl)-5-nitropyridine-3-carboxylate?
The canonical SMILES for ethyl 2-bromo-6-(difluoromethyl)-5-nitropyridine-3-carboxylate is CCOC(=O)c1cc([N+](=O)[O-])c(C(F)F)nc1Br.
What is the InChIKey of ethyl 2-bromo-6-(difluoromethyl)-5-nitropyridine-3-carboxylate?
The InChIKey is YFLCYJJTULVXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF2N2O4/c1-2-18-9(15)4-3-5(14(16)17)6(8(11)12)13-7(4)10/h3,8H,2H2,1H3.
What are the key properties of ethyl 2-bromo-6-(difluoromethyl)-5-nitropyridine-3-carboxylate?
ethyl 2-bromo-6-(difluoromethyl)-5-nitropyridine-3-carboxylate has a molecular weight of 325.07 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-6-(difluoromethyl)-5-nitropyridine-3-carboxylate is sourced from PubChem (CID 134670850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).