methyl 5-(difluoromethyl)-6-nitro-3-(trifluoromethoxy)pyridine-2-carboxylate

C9H5F5N2O5 — CID 134682718

IUPACmethyl 5-(difluoromethyl)-6-nitro-3-(trifluoromethoxy)pyridine-2-carboxylate
SMILESCOC(=O)c1nc([N+](=O)[O-])c(C(F)F)cc1OC(F)(F)F
InChIInChI=1S/C9H5F5N2O5/c1-20-8(17)5-4(21-9(12,13)14)2-3(6(10)11)7(15-5)16(18)19/h2,6H,1H3
InChIKeyIYYGMZFOQWKARX-UHFFFAOYSA-N
MW316.14 g/mol
LogP2.61
Rot. Bonds4

About methyl 5-(difluoromethyl)-6-nitro-3-(trifluoromethoxy)pyridine-2-carboxylate

methyl 5-(difluoromethyl)-6-nitro-3-(trifluoromethoxy)pyridine-2-carboxylate (PubChem CID 134682718) has the molecular formula C9H5F5N2O5 and a molecular weight of 316.14 g/mol. Its IUPAC name is methyl 5-(difluoromethyl)-6-nitro-3-(trifluoromethoxy)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(difluoromethyl)-6-nitro-3-(trifluoromethoxy)pyridine-2-carboxylate
PubChem CID134682718
Molecular FormulaC9H5F5N2O5
Molecular Weight316.14 g/mol
Exact Mass316.01
IUPAC Namemethyl 5-(difluoromethyl)-6-nitro-3-(trifluoromethoxy)pyridine-2-carboxylate
SMILESCOC(=O)c1nc([N+](=O)[O-])c(C(F)F)cc1OC(F)(F)F
InChIInChI=1S/C9H5F5N2O5/c1-20-8(17)5-4(21-9(12,13)14)2-3(6(10)11)7(15-5)16(18)19/h2,6H,1H3
InChIKeyIYYGMZFOQWKARX-UHFFFAOYSA-N
XLogP2.61
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 52.61
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

5-(difluoromethyl)-6-nitro-3-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134677795
[5-(difluoromethyl)-6-nitro-3-(trifluoromethoxy)-2-pyridinyl]methanol
CID 134678874
methyl 3-(difluoromethyl)-6-methoxy-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 134677228
methyl 6-(difluoromethyl)-3-methoxy-5-nitropyridine-2-carboxylate
CID 133098599
3-(difluoromethyl)-6-methoxy-2-nitro-4-(trifluoromethoxy)pyridine
CID 134660667
ethyl 3-chloro-5-(difluoromethyl)-6-nitropyridine-2-carboxylate
CID 134661789
methyl 5-(difluoromethyl)-6-methyl-3-nitropyridine-2-carboxylate
CID 133098779
3-iodo-6-nitro-5-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134664731
methyl 4-(difluoromethyl)-3-hydroxy-6-nitropyridine-2-carboxylate
CID 133103216
methyl 4-methyl-6-nitro-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 134682984
methyl 2-[5-(difluoromethyl)-3-iodo-6-nitro-2-pyridinyl]acetate
CID 133101665
5-(difluoromethyl)-3-iodo-6-nitropyridine-2-carbonyl chloride
CID 133100866

Frequently Asked Questions

What is the IUPAC name of methyl 5-(difluoromethyl)-6-nitro-3-(trifluoromethoxy)pyridine-2-carboxylate?
The IUPAC name of methyl 5-(difluoromethyl)-6-nitro-3-(trifluoromethoxy)pyridine-2-carboxylate (CID 134682718) is methyl 5-(difluoromethyl)-6-nitro-3-(trifluoromethoxy)pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-(difluoromethyl)-6-nitro-3-(trifluoromethoxy)pyridine-2-carboxylate?
The canonical SMILES for methyl 5-(difluoromethyl)-6-nitro-3-(trifluoromethoxy)pyridine-2-carboxylate is COC(=O)c1nc([N+](=O)[O-])c(C(F)F)cc1OC(F)(F)F.
What is the InChIKey of methyl 5-(difluoromethyl)-6-nitro-3-(trifluoromethoxy)pyridine-2-carboxylate?
The InChIKey is IYYGMZFOQWKARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F5N2O5/c1-20-8(17)5-4(21-9(12,13)14)2-3(6(10)11)7(15-5)16(18)19/h2,6H,1H3.
What are the key properties of methyl 5-(difluoromethyl)-6-nitro-3-(trifluoromethoxy)pyridine-2-carboxylate?
methyl 5-(difluoromethyl)-6-nitro-3-(trifluoromethoxy)pyridine-2-carboxylate has a molecular weight of 316.14 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(difluoromethyl)-6-nitro-3-(trifluoromethoxy)pyridine-2-carboxylate is sourced from PubChem (CID 134682718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).