2-iodo-3-nitro-6-(trifluoromethoxy)pyridine-4-carboxylic acid

C7H2F3IN2O5 — CID 134678317

IUPAC2-iodo-3-nitro-6-(trifluoromethoxy)pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(OC(F)(F)F)nc(I)c1[N+](=O)[O-]
InChIInChI=1S/C7H2F3IN2O5/c8-7(9,10)18-3-1-2(6(14)15)4(13(16)17)5(11)12-3/h1H,(H,14,15)
InChIKeyPAVBFVJRDVVHEN-UHFFFAOYSA-N
MW378.00 g/mol
LogP2.19
Rot. Bonds3

About 2-iodo-3-nitro-6-(trifluoromethoxy)pyridine-4-carboxylic acid

2-iodo-3-nitro-6-(trifluoromethoxy)pyridine-4-carboxylic acid (PubChem CID 134678317) has the molecular formula C7H2F3IN2O5 and a molecular weight of 378.00 g/mol. Its IUPAC name is 2-iodo-3-nitro-6-(trifluoromethoxy)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-iodo-3-nitro-6-(trifluoromethoxy)pyridine-4-carboxylic acid
PubChem CID134678317
Molecular FormulaC7H2F3IN2O5
Molecular Weight378.00 g/mol
Exact Mass377.90
IUPAC Name2-iodo-3-nitro-6-(trifluoromethoxy)pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(OC(F)(F)F)nc(I)c1[N+](=O)[O-]
InChIInChI=1S/C7H2F3IN2O5/c8-7(9,10)18-3-1-2(6(14)15)4(13(16)17)5(11)12-3/h1H,(H,14,15)
InChIKeyPAVBFVJRDVVHEN-UHFFFAOYSA-N
XLogP2.19
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.00
LogP ≤ 52.19
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-[2-iodo-3-nitro-6-(trifluoromethoxy)-4-pyridinyl]acetic acid
CID 134676198
6-iodo-4-nitro-5-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 134679605
2-iodo-5-nitro-6-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 134679777
[2-iodo-4-nitro-6-(trifluoromethoxy)-3-pyridinyl]methanol
CID 134660047
6-iodo-3-nitro-4-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134679606
2-iodo-4-nitro-6-(trifluoromethoxy)pyridine-3-carbaldehyde
CID 134665826
3-hydroxy-2-methyl-6-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 130112262
4-(fluoromethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 134665513
ethyl 2-[4-iodo-3-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134678356
2-iodo-3-methoxy-6-(trifluoromethoxy)pyridine-4-carbonyl chloride
CID 134675816
3-iodo-6-nitro-5-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134664731
2-[6-iodo-3-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134660035

Frequently Asked Questions

What is the IUPAC name of 2-iodo-3-nitro-6-(trifluoromethoxy)pyridine-4-carboxylic acid?
The IUPAC name of 2-iodo-3-nitro-6-(trifluoromethoxy)pyridine-4-carboxylic acid (CID 134678317) is 2-iodo-3-nitro-6-(trifluoromethoxy)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-iodo-3-nitro-6-(trifluoromethoxy)pyridine-4-carboxylic acid?
The canonical SMILES for 2-iodo-3-nitro-6-(trifluoromethoxy)pyridine-4-carboxylic acid is O=C(O)c1cc(OC(F)(F)F)nc(I)c1[N+](=O)[O-].
What is the InChIKey of 2-iodo-3-nitro-6-(trifluoromethoxy)pyridine-4-carboxylic acid?
The InChIKey is PAVBFVJRDVVHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2F3IN2O5/c8-7(9,10)18-3-1-2(6(14)15)4(13(16)17)5(11)12-3/h1H,(H,14,15).
What are the key properties of 2-iodo-3-nitro-6-(trifluoromethoxy)pyridine-4-carboxylic acid?
2-iodo-3-nitro-6-(trifluoromethoxy)pyridine-4-carboxylic acid has a molecular weight of 378.00 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-3-nitro-6-(trifluoromethoxy)pyridine-4-carboxylic acid is sourced from PubChem (CID 134678317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).