methyl 4-methyl-6-nitro-5-(trifluoromethoxy)pyridine-2-carboxylate

C9H7F3N2O5 — CID 134682984

IUPACmethyl 4-methyl-6-nitro-5-(trifluoromethoxy)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(C)c(OC(F)(F)F)c([N+](=O)[O-])n1
InChIInChI=1S/C9H7F3N2O5/c1-4-3-5(8(15)18-2)13-7(14(16)17)6(4)19-9(10,11)12/h3H,1-2H3
InChIKeyUCNXVJHSBLZZTP-UHFFFAOYSA-N
MW280.16 g/mol
LogP1.98
Rot. Bonds3

About methyl 4-methyl-6-nitro-5-(trifluoromethoxy)pyridine-2-carboxylate

methyl 4-methyl-6-nitro-5-(trifluoromethoxy)pyridine-2-carboxylate (PubChem CID 134682984) has the molecular formula C9H7F3N2O5 and a molecular weight of 280.16 g/mol. Its IUPAC name is methyl 4-methyl-6-nitro-5-(trifluoromethoxy)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-6-nitro-5-(trifluoromethoxy)pyridine-2-carboxylate
PubChem CID134682984
Molecular FormulaC9H7F3N2O5
Molecular Weight280.16 g/mol
Exact Mass280.03
IUPAC Namemethyl 4-methyl-6-nitro-5-(trifluoromethoxy)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(C)c(OC(F)(F)F)c([N+](=O)[O-])n1
InChIInChI=1S/C9H7F3N2O5/c1-4-3-5(8(15)18-2)13-7(14(16)17)6(4)19-9(10,11)12/h3H,1-2H3
InChIKeyUCNXVJHSBLZZTP-UHFFFAOYSA-N
XLogP1.98
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.16
LogP ≤ 51.98
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-iodo-6-methyl-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 134660206
methyl 4-methoxy-6-methyl-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 134679723
2-[6-methoxy-2-nitro-3-(trifluoromethoxy)-4-pyridinyl]acetic acid
CID 134670329
methyl 5-iodo-6-nitro-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134666780
methyl 5-(difluoromethyl)-6-nitro-3-(trifluoromethoxy)pyridine-2-carboxylate
CID 134682718
6-methoxy-2-nitro-3-(trifluoromethoxy)pyridine-4-carbaldehyde
CID 134660091
ethyl 4-methyl-5-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134669478
6-iodo-4-methoxy-2-nitro-3-(trifluoromethoxy)pyridine
CID 134680699
methyl 6-amino-4-cyano-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 133096930
methyl 6-methyl-4-nitropyridine-2-carboxylate
CID 55277247
ethyl 5-methyl-2-nitro-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134682536
methyl 3-cyano-5-methyl-4-(trifluoromethoxy)benzoate
CID 134647699

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-6-nitro-5-(trifluoromethoxy)pyridine-2-carboxylate?
The IUPAC name of methyl 4-methyl-6-nitro-5-(trifluoromethoxy)pyridine-2-carboxylate (CID 134682984) is methyl 4-methyl-6-nitro-5-(trifluoromethoxy)pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-methyl-6-nitro-5-(trifluoromethoxy)pyridine-2-carboxylate?
The canonical SMILES for methyl 4-methyl-6-nitro-5-(trifluoromethoxy)pyridine-2-carboxylate is COC(=O)c1cc(C)c(OC(F)(F)F)c([N+](=O)[O-])n1.
What is the InChIKey of methyl 4-methyl-6-nitro-5-(trifluoromethoxy)pyridine-2-carboxylate?
The InChIKey is UCNXVJHSBLZZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O5/c1-4-3-5(8(15)18-2)13-7(14(16)17)6(4)19-9(10,11)12/h3H,1-2H3.
What are the key properties of methyl 4-methyl-6-nitro-5-(trifluoromethoxy)pyridine-2-carboxylate?
methyl 4-methyl-6-nitro-5-(trifluoromethoxy)pyridine-2-carboxylate has a molecular weight of 280.16 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-6-nitro-5-(trifluoromethoxy)pyridine-2-carboxylate is sourced from PubChem (CID 134682984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).