methyl 5-nitro-4-(trifluoromethyl)pyridine-2-carboxylate

C8H5F3N2O4 — CID 133097202

IUPACmethyl 5-nitro-4-(trifluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)c([N+](=O)[O-])cn1
InChIInChI=1S/C8H5F3N2O4/c1-17-7(14)5-2-4(8(9,10)11)6(3-12-5)13(15)16/h2-3H,1H3
InChIKeyKGAUBQKUZBKTEG-UHFFFAOYSA-N
MW250.13 g/mol
LogP1.80
Rot. Bonds2

About methyl 5-nitro-4-(trifluoromethyl)pyridine-2-carboxylate

methyl 5-nitro-4-(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 133097202) has the molecular formula C8H5F3N2O4 and a molecular weight of 250.13 g/mol. Its IUPAC name is methyl 5-nitro-4-(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-nitro-4-(trifluoromethyl)pyridine-2-carboxylate
PubChem CID133097202
Molecular FormulaC8H5F3N2O4
Molecular Weight250.13 g/mol
Exact Mass250.02
IUPAC Namemethyl 5-nitro-4-(trifluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)c([N+](=O)[O-])cn1
InChIInChI=1S/C8H5F3N2O4/c1-17-7(14)5-2-4(8(9,10)11)6(3-12-5)13(15)16/h2-3H,1H3
InChIKeyKGAUBQKUZBKTEG-UHFFFAOYSA-N
XLogP1.80
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.13
LogP ≤ 51.80
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

methyl 4-chloro-5-nitropyridine-2-carboxylate
CID 130849623
methyl 4-[(E)-2-(dimethylamino)ethenyl]-5-nitropyridine-2-carboxylate
CID 86602115
methyl 5-hydroxy-2-nitro-4-(trifluoromethyl)benzoate
CID 15109491
methyl 4-chloro-5-nitro-2-(trifluoromethyl)benzoate
CID 58376260
methyl 2-nitro-6-(trifluoromethyl)benzoate
CID 46311175
methyl 3-(trifluoromethyl)thieno[3,2-c]pyridine-6-carboxylate
CID 177312492
methyl 3-nitro-2,5-bis(trifluoromethyl)benzoate
CID 134645801
methyl 4-iodo-5-nitro-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134664737
methyl 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]oxy]acetate
CID 126645382
methyl 5-methyl-3-(trifluoromethyl)pyridine-2-carboxylate
CID 135392315
2-[6-methoxycarbonyl-5-nitro-3-(trifluoromethyl)-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 176883954
1-(4-methyl-5-nitro-2-pyridinyl)ethanone
CID 59855834

Frequently Asked Questions

What is the IUPAC name of methyl 5-nitro-4-(trifluoromethyl)pyridine-2-carboxylate?
The IUPAC name of methyl 5-nitro-4-(trifluoromethyl)pyridine-2-carboxylate (CID 133097202) is methyl 5-nitro-4-(trifluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-nitro-4-(trifluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 5-nitro-4-(trifluoromethyl)pyridine-2-carboxylate is COC(=O)c1cc(C(F)(F)F)c([N+](=O)[O-])cn1.
What is the InChIKey of methyl 5-nitro-4-(trifluoromethyl)pyridine-2-carboxylate?
The InChIKey is KGAUBQKUZBKTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N2O4/c1-17-7(14)5-2-4(8(9,10)11)6(3-12-5)13(15)16/h2-3H,1H3.
What are the key properties of methyl 5-nitro-4-(trifluoromethyl)pyridine-2-carboxylate?
methyl 5-nitro-4-(trifluoromethyl)pyridine-2-carboxylate has a molecular weight of 250.13 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-nitro-4-(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 133097202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).