6-methyl-3-nitro-5-(trifluoromethoxy)pyridine-2-carboxylic acid

C8H5F3N2O5 — CID 134672820

IUPAC6-methyl-3-nitro-5-(trifluoromethoxy)pyridine-2-carboxylic acid
SMILESCc1nc(C(=O)O)c([N+](=O)[O-])cc1OC(F)(F)F
InChIInChI=1S/C8H5F3N2O5/c1-3-5(18-8(9,10)11)2-4(13(16)17)6(12-3)7(14)15/h2H,1H3,(H,14,15)
InChIKeyBRTUHOUSEFDPPZ-UHFFFAOYSA-N
MW266.13 g/mol
LogP1.90
Rot. Bonds3

About 6-methyl-3-nitro-5-(trifluoromethoxy)pyridine-2-carboxylic acid

6-methyl-3-nitro-5-(trifluoromethoxy)pyridine-2-carboxylic acid (PubChem CID 134672820) has the molecular formula C8H5F3N2O5 and a molecular weight of 266.13 g/mol. Its IUPAC name is 6-methyl-3-nitro-5-(trifluoromethoxy)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-methyl-3-nitro-5-(trifluoromethoxy)pyridine-2-carboxylic acid
PubChem CID134672820
Molecular FormulaC8H5F3N2O5
Molecular Weight266.13 g/mol
Exact Mass266.02
IUPAC Name6-methyl-3-nitro-5-(trifluoromethoxy)pyridine-2-carboxylic acid
SMILESCc1nc(C(=O)O)c([N+](=O)[O-])cc1OC(F)(F)F
InChIInChI=1S/C8H5F3N2O5/c1-3-5(18-8(9,10)11)2-4(13(16)17)6(12-3)7(14)15/h2H,1H3,(H,14,15)
InChIKeyBRTUHOUSEFDPPZ-UHFFFAOYSA-N
XLogP1.90
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.13
LogP ≤ 51.90
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-nitro-5-(trifluoromethoxy)pyridine-2-carboxylic acid?
The IUPAC name of 6-methyl-3-nitro-5-(trifluoromethoxy)pyridine-2-carboxylic acid (CID 134672820) is 6-methyl-3-nitro-5-(trifluoromethoxy)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-methyl-3-nitro-5-(trifluoromethoxy)pyridine-2-carboxylic acid?
The canonical SMILES for 6-methyl-3-nitro-5-(trifluoromethoxy)pyridine-2-carboxylic acid is Cc1nc(C(=O)O)c([N+](=O)[O-])cc1OC(F)(F)F.
What is the InChIKey of 6-methyl-3-nitro-5-(trifluoromethoxy)pyridine-2-carboxylic acid?
The InChIKey is BRTUHOUSEFDPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N2O5/c1-3-5(18-8(9,10)11)2-4(13(16)17)6(12-3)7(14)15/h2H,1H3,(H,14,15).
What are the key properties of 6-methyl-3-nitro-5-(trifluoromethoxy)pyridine-2-carboxylic acid?
6-methyl-3-nitro-5-(trifluoromethoxy)pyridine-2-carboxylic acid has a molecular weight of 266.13 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-nitro-5-(trifluoromethoxy)pyridine-2-carboxylic acid is sourced from PubChem (CID 134672820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).