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

C8H4F3IN2O5 — CID 134676198

IUPAC2-[2-iodo-3-nitro-6-(trifluoromethoxy)-4-pyridinyl]acetic acid
SMILESO=C(O)Cc1cc(OC(F)(F)F)nc(I)c1[N+](=O)[O-]
InChIInChI=1S/C8H4F3IN2O5/c9-8(10,11)19-4-1-3(2-5(15)16)6(14(17)18)7(12)13-4/h1H,2H2,(H,15,16)
InChIKeyLLNAGYQWQKFXEW-UHFFFAOYSA-N
MW392.03 g/mol
LogP2.12
Rot. Bonds4

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

2-[2-iodo-3-nitro-6-(trifluoromethoxy)-4-pyridinyl]acetic acid (PubChem CID 134676198) has the molecular formula C8H4F3IN2O5 and a molecular weight of 392.03 g/mol. Its IUPAC name is 2-[2-iodo-3-nitro-6-(trifluoromethoxy)-4-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[2-iodo-3-nitro-6-(trifluoromethoxy)-4-pyridinyl]acetic acid
PubChem CID134676198
Molecular FormulaC8H4F3IN2O5
Molecular Weight392.03 g/mol
Exact Mass391.91
IUPAC Name2-[2-iodo-3-nitro-6-(trifluoromethoxy)-4-pyridinyl]acetic acid
SMILESO=C(O)Cc1cc(OC(F)(F)F)nc(I)c1[N+](=O)[O-]
InChIInChI=1S/C8H4F3IN2O5/c9-8(10,11)19-4-1-3(2-5(15)16)6(14(17)18)7(12)13-4/h1H,2H2,(H,15,16)
InChIKeyLLNAGYQWQKFXEW-UHFFFAOYSA-N
XLogP2.12
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.03
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-iodo-3-nitro-6-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 134678317
2-[2-iodo-3-methoxy-6-(trifluoromethoxy)-4-pyridinyl]acetic acid
CID 134675739
2-[6-iodo-3-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134660035
ethyl 2-[2-methyl-3-nitro-6-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134678991
methyl 2-[3-nitro-6-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]acetate
CID 133087641
[2-iodo-4-nitro-6-(trifluoromethoxy)-3-pyridinyl]methanol
CID 134660047
[3-iodo-2-nitro-6-(trifluoromethoxy)-4-pyridinyl]methanol
CID 134681073
4-(fluoromethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 134665513
2-[4-(aminomethyl)-3-iodo-6-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134679833
2-[4-fluoro-5-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 118804931
ethyl 2-[4-iodo-3-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134678356
2-[6-methoxy-2-nitro-3-(trifluoromethoxy)-4-pyridinyl]acetic acid
CID 134670329

Frequently Asked Questions

What is the IUPAC name of 2-[2-iodo-3-nitro-6-(trifluoromethoxy)-4-pyridinyl]acetic acid?
The IUPAC name of 2-[2-iodo-3-nitro-6-(trifluoromethoxy)-4-pyridinyl]acetic acid (CID 134676198) is 2-[2-iodo-3-nitro-6-(trifluoromethoxy)-4-pyridinyl]acetic acid.
What is the SMILES notation for 2-[2-iodo-3-nitro-6-(trifluoromethoxy)-4-pyridinyl]acetic acid?
The canonical SMILES for 2-[2-iodo-3-nitro-6-(trifluoromethoxy)-4-pyridinyl]acetic acid is O=C(O)Cc1cc(OC(F)(F)F)nc(I)c1[N+](=O)[O-].
What is the InChIKey of 2-[2-iodo-3-nitro-6-(trifluoromethoxy)-4-pyridinyl]acetic acid?
The InChIKey is LLNAGYQWQKFXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3IN2O5/c9-8(10,11)19-4-1-3(2-5(15)16)6(14(17)18)7(12)13-4/h1H,2H2,(H,15,16).
What are the key properties of 2-[2-iodo-3-nitro-6-(trifluoromethoxy)-4-pyridinyl]acetic acid?
2-[2-iodo-3-nitro-6-(trifluoromethoxy)-4-pyridinyl]acetic acid has a molecular weight of 392.03 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-iodo-3-nitro-6-(trifluoromethoxy)-4-pyridinyl]acetic acid is sourced from PubChem (CID 134676198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).