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

C9H8F2N2O4 — CID 134672171

IUPACethyl 6-(difluoromethyl)-5-nitropyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(C(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8F2N2O4/c1-2-17-9(14)5-3-6(13(15)16)7(8(10)11)12-4-5/h3-4,8H,2H2,1H3
InChIKeyFZTWOTYRRILTPZ-UHFFFAOYSA-N
MW246.17 g/mol
LogP2.10
Rot. Bonds4

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

ethyl 6-(difluoromethyl)-5-nitropyridine-3-carboxylate (PubChem CID 134672171) has the molecular formula C9H8F2N2O4 and a molecular weight of 246.17 g/mol. Its IUPAC name is ethyl 6-(difluoromethyl)-5-nitropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(difluoromethyl)-5-nitropyridine-3-carboxylate
PubChem CID134672171
Molecular FormulaC9H8F2N2O4
Molecular Weight246.17 g/mol
Exact Mass246.05
IUPAC Nameethyl 6-(difluoromethyl)-5-nitropyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(C(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8F2N2O4/c1-2-17-9(14)5-3-6(13(15)16)7(8(10)11)12-4-5/h3-4,8H,2H2,1H3
InChIKeyFZTWOTYRRILTPZ-UHFFFAOYSA-N
XLogP2.10
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.17
LogP ≤ 52.10
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-bromo-6-(difluoromethyl)-5-nitropyridine-3-carboxylate
CID 134670850
3-O-(5-ethoxycarbonyl-3-nitro-2-pyridinyl) 1-O-ethyl 2-bromopropanedioate
CID 175472422
ethyl 6-(difluoromethyl)-5-methyl-3-nitropyridine-2-carboxylate
CID 133099278
ethyl 6-(difluoromethyl)-5-hydroxy-4-nitropyridine-2-carboxylate
CID 133103096
ethyl 2-[2-(difluoromethyl)-4-iodo-5-nitro-3-pyridinyl]acetate
CID 133101046
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
ethyl 6-(2-ethoxycarbonylbut-1-enyl)-5-nitropyridine-3-carboxylate
CID 158004649
ethyl 5-cyano-6-(difluoromethyl)-4-nitropyridine-3-carboxylate
CID 133107430
2-(difluoromethyl)-5-methoxy-3-nitropyridine
CID 118843391
ethyl 4-fluoro-3-methyl-5-nitrobenzoate
CID 63210460
ethyl 4-chloro-3-methyl-5-nitrobenzoate
CID 70402498
ethyl 2-[6-(difluoromethyl)-2-fluoro-5-nitro-3-pyridinyl]acetate
CID 133104681

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(difluoromethyl)-5-nitropyridine-3-carboxylate?
The IUPAC name of ethyl 6-(difluoromethyl)-5-nitropyridine-3-carboxylate (CID 134672171) is ethyl 6-(difluoromethyl)-5-nitropyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(difluoromethyl)-5-nitropyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(difluoromethyl)-5-nitropyridine-3-carboxylate is CCOC(=O)c1cnc(C(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 6-(difluoromethyl)-5-nitropyridine-3-carboxylate?
The InChIKey is FZTWOTYRRILTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N2O4/c1-2-17-9(14)5-3-6(13(15)16)7(8(10)11)12-4-5/h3-4,8H,2H2,1H3.
What are the key properties of ethyl 6-(difluoromethyl)-5-nitropyridine-3-carboxylate?
ethyl 6-(difluoromethyl)-5-nitropyridine-3-carboxylate has a molecular weight of 246.17 g/mol, XLogP of 2.10, 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-nitropyridine-3-carboxylate is sourced from PubChem (CID 134672171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).