2-[3-hydroxy-5-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetic acid

C8H5F3N2O6 — CID 134681270

IUPAC2-[3-hydroxy-5-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetic acid
SMILESO=C(O)Cc1ncc([N+](=O)[O-])c(OC(F)(F)F)c1O
InChIInChI=1S/C8H5F3N2O6/c9-8(10,11)19-7-4(13(17)18)2-12-3(6(7)16)1-5(14)15/h2,16H,1H2,(H,14,15)
InChIKeyPKOOPFJMSUEPSK-UHFFFAOYSA-N
MW282.13 g/mol
LogP1.22
Rot. Bonds4

About 2-[3-hydroxy-5-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetic acid

2-[3-hydroxy-5-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetic acid (PubChem CID 134681270) has the molecular formula C8H5F3N2O6 and a molecular weight of 282.13 g/mol. Its IUPAC name is 2-[3-hydroxy-5-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[3-hydroxy-5-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetic acid
PubChem CID134681270
Molecular FormulaC8H5F3N2O6
Molecular Weight282.13 g/mol
Exact Mass282.01
IUPAC Name2-[3-hydroxy-5-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetic acid
SMILESO=C(O)Cc1ncc([N+](=O)[O-])c(OC(F)(F)F)c1O
InChIInChI=1S/C8H5F3N2O6/c9-8(10,11)19-7-4(13(17)18)2-12-3(6(7)16)1-5(14)15/h2,16H,1H2,(H,14,15)
InChIKeyPKOOPFJMSUEPSK-UHFFFAOYSA-N
XLogP1.22
TPSA122.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.13
LogP ≤ 51.22
H-Bond Donors ≤ 52
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-[5-hydroxy-3-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 134659981
methyl 2-[3-methoxy-5-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134677978
2-(fluoromethyl)-3-iodo-5-nitro-4-(trifluoromethoxy)pyridine
CID 118848741
2-[3-hydroxy-5-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 134678704
2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 118704084
2-(chloromethyl)-3-methoxy-5-nitro-4-(trifluoromethoxy)pyridine
CID 118826839
3-nitro-4-(trifluoromethoxy)quinoline
CID 19034873
2-[3-(aminomethyl)-5-hydroxy-4-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134680395
2-[2-(fluoromethyl)-5-hydroxy-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 118848779
2-[2-(fluoromethyl)-5-hydroxy-3-(trifluoromethoxy)-4-pyridinyl]acetic acid
CID 134681335
2-[4-(difluoromethyl)-5-nitro-3-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 118835156
2-[4-(bromomethyl)-5-hydroxy-3-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134660623

Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-5-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetic acid?
The IUPAC name of 2-[3-hydroxy-5-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetic acid (CID 134681270) is 2-[3-hydroxy-5-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetic acid.
What is the SMILES notation for 2-[3-hydroxy-5-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetic acid?
The canonical SMILES for 2-[3-hydroxy-5-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetic acid is O=C(O)Cc1ncc([N+](=O)[O-])c(OC(F)(F)F)c1O.
What is the InChIKey of 2-[3-hydroxy-5-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetic acid?
The InChIKey is PKOOPFJMSUEPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N2O6/c9-8(10,11)19-7-4(13(17)18)2-12-3(6(7)16)1-5(14)15/h2,16H,1H2,(H,14,15).
What are the key properties of 2-[3-hydroxy-5-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetic acid?
2-[3-hydroxy-5-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetic acid has a molecular weight of 282.13 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-5-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetic acid is sourced from PubChem (CID 134681270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).