methyl 2-(difluoromethyl)-4-methoxy-5-nitropyridine-3-carboxylate

C9H8F2N2O5 — CID 133099332

IUPACmethyl 2-(difluoromethyl)-4-methoxy-5-nitropyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)ncc([N+](=O)[O-])c1OC
InChIInChI=1S/C9H8F2N2O5/c1-17-7-4(13(15)16)3-12-6(8(10)11)5(7)9(14)18-2/h3,8H,1-2H3
InChIKeyZKLBCDMGMFTMEF-UHFFFAOYSA-N
MW262.17 g/mol
LogP1.72
Rot. Bonds4

About methyl 2-(difluoromethyl)-4-methoxy-5-nitropyridine-3-carboxylate

methyl 2-(difluoromethyl)-4-methoxy-5-nitropyridine-3-carboxylate (PubChem CID 133099332) has the molecular formula C9H8F2N2O5 and a molecular weight of 262.17 g/mol. Its IUPAC name is methyl 2-(difluoromethyl)-4-methoxy-5-nitropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(difluoromethyl)-4-methoxy-5-nitropyridine-3-carboxylate
PubChem CID133099332
Molecular FormulaC9H8F2N2O5
Molecular Weight262.17 g/mol
Exact Mass262.04
IUPAC Namemethyl 2-(difluoromethyl)-4-methoxy-5-nitropyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)ncc([N+](=O)[O-])c1OC
InChIInChI=1S/C9H8F2N2O5/c1-17-7-4(13(15)16)3-12-6(8(10)11)5(7)9(14)18-2/h3,8H,1-2H3
InChIKeyZKLBCDMGMFTMEF-UHFFFAOYSA-N
XLogP1.72
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.17
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

methyl 4-amino-2-(difluoromethyl)-5-nitropyridine-3-carboxylate
CID 134664428
methyl 4-chloro-2-(difluoromethyl)-5-nitropyridine-3-carboxylate
CID 134674210
methyl 2-(difluoromethyl)-3-fluoro-5-nitropyridine-4-carboxylate
CID 133105039
methyl 2-(difluoromethyl)-5-fluoro-3-methoxypyridine-4-carboxylate
CID 133105622
methyl 2-(difluoromethyl)-3-methoxy-5-(trifluoromethyl)pyridine-4-carboxylate
CID 133098888
methyl 6-(difluoromethyl)-4-nitropyridine-3-carboxylate
CID 134673227
2-(difluoromethyl)-5-methoxy-3-nitropyridine
CID 118843391
2-(difluoromethyl)-5-methoxy-4-nitropyridine-3-carboxylic acid
CID 118831830
methyl 6-(difluoromethyl)-5-hydroxy-4-nitropyridine-3-carboxylate
CID 133102814
methyl 6-(difluoromethyl)-3-methoxy-5-nitropyridine-2-carboxylate
CID 133098599
4-(difluoromethyl)-3-methoxy-5-nitropyridine-2-carboxylic acid
CID 118806375
methyl 2-[3-chloro-2-(difluoromethyl)-5-nitro-4-pyridinyl]acetate
CID 134674401

Frequently Asked Questions

What is the IUPAC name of methyl 2-(difluoromethyl)-4-methoxy-5-nitropyridine-3-carboxylate?
The IUPAC name of methyl 2-(difluoromethyl)-4-methoxy-5-nitropyridine-3-carboxylate (CID 133099332) is methyl 2-(difluoromethyl)-4-methoxy-5-nitropyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(difluoromethyl)-4-methoxy-5-nitropyridine-3-carboxylate?
The canonical SMILES for methyl 2-(difluoromethyl)-4-methoxy-5-nitropyridine-3-carboxylate is COC(=O)c1c(C(F)F)ncc([N+](=O)[O-])c1OC.
What is the InChIKey of methyl 2-(difluoromethyl)-4-methoxy-5-nitropyridine-3-carboxylate?
The InChIKey is ZKLBCDMGMFTMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N2O5/c1-17-7-4(13(15)16)3-12-6(8(10)11)5(7)9(14)18-2/h3,8H,1-2H3.
What are the key properties of methyl 2-(difluoromethyl)-4-methoxy-5-nitropyridine-3-carboxylate?
methyl 2-(difluoromethyl)-4-methoxy-5-nitropyridine-3-carboxylate has a molecular weight of 262.17 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(difluoromethyl)-4-methoxy-5-nitropyridine-3-carboxylate is sourced from PubChem (CID 133099332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).