2-[5-methoxy-6-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetic acid

C9H7F3N2O6 — CID 134670332

IUPAC2-[5-methoxy-6-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetic acid
SMILESCOc1cc(OC(F)(F)F)c(CC(=O)O)nc1[N+](=O)[O-]
InChIInChI=1S/C9H7F3N2O6/c1-19-6-3-5(20-9(10,11)12)4(2-7(15)16)13-8(6)14(17)18/h3H,2H2,1H3,(H,15,16)
InChIKeyONSPSFZYZXREAJ-UHFFFAOYSA-N
MW296.16 g/mol
LogP1.52
Rot. Bonds5

About 2-[5-methoxy-6-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetic acid

2-[5-methoxy-6-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetic acid (PubChem CID 134670332) has the molecular formula C9H7F3N2O6 and a molecular weight of 296.16 g/mol. Its IUPAC name is 2-[5-methoxy-6-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-methoxy-6-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetic acid
PubChem CID134670332
Molecular FormulaC9H7F3N2O6
Molecular Weight296.16 g/mol
Exact Mass296.03
IUPAC Name2-[5-methoxy-6-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetic acid
SMILESCOc1cc(OC(F)(F)F)c(CC(=O)O)nc1[N+](=O)[O-]
InChIInChI=1S/C9H7F3N2O6/c1-19-6-3-5(20-9(10,11)12)4(2-7(15)16)13-8(6)14(17)18/h3H,2H2,1H3,(H,15,16)
InChIKeyONSPSFZYZXREAJ-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'}

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Related Compounds

2-[6-methoxy-2-nitro-3-(trifluoromethoxy)-4-pyridinyl]acetic acid
CID 134670329
6-(hydroxymethyl)-2-nitro-5-(trifluoromethoxy)pyridin-3-ol
CID 134664304
[5-(difluoromethyl)-6-nitro-3-(trifluoromethoxy)-2-pyridinyl]methanol
CID 134678874
2-[6-iodo-3-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134660035
2-(chloromethyl)-3-methyl-6-nitro-5-(trifluoromethoxy)pyridine
CID 118804281
[3-methyl-6-nitro-5-(trifluoromethoxy)-2-pyridinyl]methanamine
CID 118802984
[6-methoxy-2-nitro-5-(trifluoromethoxy)-3-pyridinyl]methanol
CID 134677932
2-(difluoromethyl)-5-methoxy-6-nitropyridine-3-carboxylic acid
CID 118826363
2-[6-methoxy-3-methyl-5-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134667952
2-[6-(aminomethyl)-5-methyl-3-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 118836988
2-[5-methoxy-6-(trifluoromethoxy)-3-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 134679126
2-[6-methoxy-4-(trifluoromethoxy)-3-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 134669973

Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxy-6-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetic acid?
The IUPAC name of 2-[5-methoxy-6-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetic acid (CID 134670332) is 2-[5-methoxy-6-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-methoxy-6-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-methoxy-6-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetic acid is COc1cc(OC(F)(F)F)c(CC(=O)O)nc1[N+](=O)[O-].
What is the InChIKey of 2-[5-methoxy-6-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetic acid?
The InChIKey is ONSPSFZYZXREAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O6/c1-19-6-3-5(20-9(10,11)12)4(2-7(15)16)13-8(6)14(17)18/h3H,2H2,1H3,(H,15,16).
What are the key properties of 2-[5-methoxy-6-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetic acid?
2-[5-methoxy-6-nitro-3-(trifluoromethoxy)-2-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-[5-methoxy-6-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetic acid is sourced from PubChem (CID 134670332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).