2-[6-methoxy-2-nitro-3-(trifluoromethoxy)-4-pyridinyl]acetic acid

C9H7F3N2O6 — CID 134670329

IUPAC2-[6-methoxy-2-nitro-3-(trifluoromethoxy)-4-pyridinyl]acetic acid
SMILESCOc1cc(CC(=O)O)c(OC(F)(F)F)c([N+](=O)[O-])n1
InChIInChI=1S/C9H7F3N2O6/c1-19-5-2-4(3-6(15)16)7(20-9(10,11)12)8(13-5)14(17)18/h2H,3H2,1H3,(H,15,16)
InChIKeyPSGBQWKFORFDNP-UHFFFAOYSA-N
MW296.16 g/mol
LogP1.52
Rot. Bonds5

About 2-[6-methoxy-2-nitro-3-(trifluoromethoxy)-4-pyridinyl]acetic acid

2-[6-methoxy-2-nitro-3-(trifluoromethoxy)-4-pyridinyl]acetic acid (PubChem CID 134670329) has the molecular formula C9H7F3N2O6 and a molecular weight of 296.16 g/mol. Its IUPAC name is 2-[6-methoxy-2-nitro-3-(trifluoromethoxy)-4-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[6-methoxy-2-nitro-3-(trifluoromethoxy)-4-pyridinyl]acetic acid
PubChem CID134670329
Molecular FormulaC9H7F3N2O6
Molecular Weight296.16 g/mol
Exact Mass296.03
IUPAC Name2-[6-methoxy-2-nitro-3-(trifluoromethoxy)-4-pyridinyl]acetic acid
SMILESCOc1cc(CC(=O)O)c(OC(F)(F)F)c([N+](=O)[O-])n1
InChIInChI=1S/C9H7F3N2O6/c1-19-5-2-4(3-6(15)16)7(20-9(10,11)12)8(13-5)14(17)18/h2H,3H2,1H3,(H,15,16)
InChIKeyPSGBQWKFORFDNP-UHFFFAOYSA-N
XLogP1.52
TPSA111.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 51.52
H-Bond Donors ≤ 51
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'}

Analyze 2-[6-methoxy-2-nitro-3-(trifluoromethoxy)-4-pyridinyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-methoxy-2-nitro-3-(trifluoromethoxy)pyridine-4-carbaldehyde
CID 134660091
2-[2-(aminomethyl)-6-methoxy-3-(trifluoromethoxy)-4-pyridinyl]acetic acid
CID 134660439
[6-methoxy-2-nitro-4-(trifluoromethoxy)-3-pyridinyl]methanol
CID 134682014
2-[5-methoxy-6-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134670332
2-[2-iodo-3-methoxy-6-(trifluoromethoxy)-4-pyridinyl]acetic acid
CID 134675739
2-[5-methoxy-4-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134670335
3-(difluoromethyl)-6-methoxy-2-nitro-4-(trifluoromethoxy)pyridine
CID 134660667
[4-methoxy-2-nitro-6-(trifluoromethoxy)-3-pyridinyl]methanol
CID 134664971
2-[2-iodo-3-nitro-6-(trifluoromethoxy)-4-pyridinyl]acetic acid
CID 134676198
6-iodo-4-methoxy-2-nitro-3-(trifluoromethoxy)pyridine
CID 134680699
2-[6-iodo-2-methoxy-3-(trifluoromethoxy)-4-pyridinyl]acetic acid
CID 134664641
6-methoxy-4-nitro-2-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 134670303

Frequently Asked Questions

What is the IUPAC name of 2-[6-methoxy-2-nitro-3-(trifluoromethoxy)-4-pyridinyl]acetic acid?
The IUPAC name of 2-[6-methoxy-2-nitro-3-(trifluoromethoxy)-4-pyridinyl]acetic acid (CID 134670329) is 2-[6-methoxy-2-nitro-3-(trifluoromethoxy)-4-pyridinyl]acetic acid.
What is the SMILES notation for 2-[6-methoxy-2-nitro-3-(trifluoromethoxy)-4-pyridinyl]acetic acid?
The canonical SMILES for 2-[6-methoxy-2-nitro-3-(trifluoromethoxy)-4-pyridinyl]acetic acid is COc1cc(CC(=O)O)c(OC(F)(F)F)c([N+](=O)[O-])n1.
What is the InChIKey of 2-[6-methoxy-2-nitro-3-(trifluoromethoxy)-4-pyridinyl]acetic acid?
The InChIKey is PSGBQWKFORFDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O6/c1-19-5-2-4(3-6(15)16)7(20-9(10,11)12)8(13-5)14(17)18/h2H,3H2,1H3,(H,15,16).
What are the key properties of 2-[6-methoxy-2-nitro-3-(trifluoromethoxy)-4-pyridinyl]acetic acid?
2-[6-methoxy-2-nitro-3-(trifluoromethoxy)-4-pyridinyl]acetic acid has a molecular weight of 296.16 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methoxy-2-nitro-3-(trifluoromethoxy)-4-pyridinyl]acetic acid is sourced from PubChem (CID 134670329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).