2-[5-(difluoromethyl)-4-iodo-6-nitro-3-pyridinyl]acetic acid

C8H5F2IN2O4 — CID 133101070

IUPAC2-[5-(difluoromethyl)-4-iodo-6-nitro-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1cnc([N+](=O)[O-])c(C(F)F)c1I
InChIInChI=1S/C8H5F2IN2O4/c9-7(10)5-6(11)3(1-4(14)15)2-12-8(5)13(16)17/h2,7H,1H2,(H,14,15)
InChIKeyJEJCIOOKPGDZHS-UHFFFAOYSA-N
MW358.04 g/mol
LogP2.16
Rot. Bonds4

About 2-[5-(difluoromethyl)-4-iodo-6-nitro-3-pyridinyl]acetic acid

2-[5-(difluoromethyl)-4-iodo-6-nitro-3-pyridinyl]acetic acid (PubChem CID 133101070) has the molecular formula C8H5F2IN2O4 and a molecular weight of 358.04 g/mol. Its IUPAC name is 2-[5-(difluoromethyl)-4-iodo-6-nitro-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-(difluoromethyl)-4-iodo-6-nitro-3-pyridinyl]acetic acid
PubChem CID133101070
Molecular FormulaC8H5F2IN2O4
Molecular Weight358.04 g/mol
Exact Mass357.93
IUPAC Name2-[5-(difluoromethyl)-4-iodo-6-nitro-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1cnc([N+](=O)[O-])c(C(F)F)c1I
InChIInChI=1S/C8H5F2IN2O4/c9-7(10)5-6(11)3(1-4(14)15)2-12-8(5)13(16)17/h2,7H,1H2,(H,14,15)
InChIKeyJEJCIOOKPGDZHS-UHFFFAOYSA-N
XLogP2.16
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.04
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

5-bromo-3-(difluoromethyl)-4-iodo-2-nitropyridine
CID 130068182
3-(difluoromethyl)-4-fluoro-5-iodo-2-nitropyridine
CID 130079937
2-[4-(difluoromethyl)-6-fluoro-5-iodo-3-pyridinyl]acetic acid
CID 130080364
5-(chloromethyl)-3-(difluoromethyl)-4-fluoro-2-nitropyridine
CID 130081457
5-amino-3-(difluoromethyl)-2-nitropyridine-4-carboxylic acid
CID 134683272
4-(chloromethyl)-3-(difluoromethyl)-5-iodo-2-nitropyridine
CID 118807283
methyl 2-[4-bromo-5-(difluoromethyl)-6-nitro-3-pyridinyl]acetate
CID 134675395
2-[5-(aminomethyl)-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid
CID 133101298
methyl 2-[4-(difluoromethyl)-5-iodo-2-nitro-3-pyridinyl]acetate
CID 133100899
5-bromo-4-(difluoromethyl)-2-nitropyridine-3-carboxylic acid
CID 130069945
methyl 2-[4-(difluoromethyl)-5-methyl-6-nitro-3-pyridinyl]acetate
CID 133098665
2-[4-(difluoromethyl)-6-iodo-2-nitro-3-pyridinyl]acetic acid
CID 118835338

Frequently Asked Questions

What is the IUPAC name of 2-[5-(difluoromethyl)-4-iodo-6-nitro-3-pyridinyl]acetic acid?
The IUPAC name of 2-[5-(difluoromethyl)-4-iodo-6-nitro-3-pyridinyl]acetic acid (CID 133101070) is 2-[5-(difluoromethyl)-4-iodo-6-nitro-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-(difluoromethyl)-4-iodo-6-nitro-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-(difluoromethyl)-4-iodo-6-nitro-3-pyridinyl]acetic acid is O=C(O)Cc1cnc([N+](=O)[O-])c(C(F)F)c1I.
What is the InChIKey of 2-[5-(difluoromethyl)-4-iodo-6-nitro-3-pyridinyl]acetic acid?
The InChIKey is JEJCIOOKPGDZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2IN2O4/c9-7(10)5-6(11)3(1-4(14)15)2-12-8(5)13(16)17/h2,7H,1H2,(H,14,15).
What are the key properties of 2-[5-(difluoromethyl)-4-iodo-6-nitro-3-pyridinyl]acetic acid?
2-[5-(difluoromethyl)-4-iodo-6-nitro-3-pyridinyl]acetic acid has a molecular weight of 358.04 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(difluoromethyl)-4-iodo-6-nitro-3-pyridinyl]acetic acid is sourced from PubChem (CID 133101070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).