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

C8H5F2IN2O4 — CID 118835338

IUPAC2-[4-(difluoromethyl)-6-iodo-2-nitro-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1c(C(F)F)cc(I)nc1[N+](=O)[O-]
InChIInChI=1S/C8H5F2IN2O4/c9-7(10)3-1-5(11)12-8(13(16)17)4(3)2-6(14)15/h1,7H,2H2,(H,14,15)
InChIKeyDAFBLXRFAZGURY-UHFFFAOYSA-N
MW358.04 g/mol
LogP2.16
Rot. Bonds4

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

2-[4-(difluoromethyl)-6-iodo-2-nitro-3-pyridinyl]acetic acid (PubChem CID 118835338) has the molecular formula C8H5F2IN2O4 and a molecular weight of 358.04 g/mol. Its IUPAC name is 2-[4-(difluoromethyl)-6-iodo-2-nitro-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[4-(difluoromethyl)-6-iodo-2-nitro-3-pyridinyl]acetic acid
PubChem CID118835338
Molecular FormulaC8H5F2IN2O4
Molecular Weight358.04 g/mol
Exact Mass357.93
IUPAC Name2-[4-(difluoromethyl)-6-iodo-2-nitro-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1c(C(F)F)cc(I)nc1[N+](=O)[O-]
InChIInChI=1S/C8H5F2IN2O4/c9-7(10)3-1-5(11)12-8(13(16)17)4(3)2-6(14)15/h1,7H,2H2,(H,14,15)
InChIKeyDAFBLXRFAZGURY-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': '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

[4-(difluoromethyl)-6-iodo-2-nitro-3-pyridinyl]methanol
CID 118852204
2-[5-(difluoromethyl)-3-iodo-6-nitro-2-pyridinyl]acetic acid
CID 133100937
2-[2-cyano-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid
CID 119000555
5-(chloromethyl)-3-(difluoromethyl)-2-iodo-6-nitropyridine
CID 130086612
2-[6-(chloromethyl)-4-(difluoromethyl)-2-iodo-3-pyridinyl]acetic acid
CID 130087649
[5-(difluoromethyl)-2-iodo-6-nitro-3-pyridinyl]methanamine
CID 130086516
methyl 2-[5-(difluoromethyl)-3-iodo-6-nitro-2-pyridinyl]acetate
CID 133101665
ethyl 2-[4-(difluoromethyl)-6-methyl-2-nitro-3-pyridinyl]acetate
CID 133098653
3-(difluoromethyl)-4,6-diiodo-2-nitropyridine
CID 130100550
2-[5-(difluoromethyl)-4-iodo-6-nitro-3-pyridinyl]acetic acid
CID 133101070
5-(difluoromethyl)-3-iodo-6-nitropyridine-2-carbonyl chloride
CID 133100866
2-[6-(difluoromethyl)-2-methoxy-4-nitro-3-pyridinyl]acetic acid
CID 133099793

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethyl)-6-iodo-2-nitro-3-pyridinyl]acetic acid?
The IUPAC name of 2-[4-(difluoromethyl)-6-iodo-2-nitro-3-pyridinyl]acetic acid (CID 118835338) is 2-[4-(difluoromethyl)-6-iodo-2-nitro-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[4-(difluoromethyl)-6-iodo-2-nitro-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[4-(difluoromethyl)-6-iodo-2-nitro-3-pyridinyl]acetic acid is O=C(O)Cc1c(C(F)F)cc(I)nc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(difluoromethyl)-6-iodo-2-nitro-3-pyridinyl]acetic acid?
The InChIKey is DAFBLXRFAZGURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2IN2O4/c9-7(10)3-1-5(11)12-8(13(16)17)4(3)2-6(14)15/h1,7H,2H2,(H,14,15).
What are the key properties of 2-[4-(difluoromethyl)-6-iodo-2-nitro-3-pyridinyl]acetic acid?
2-[4-(difluoromethyl)-6-iodo-2-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-[4-(difluoromethyl)-6-iodo-2-nitro-3-pyridinyl]acetic acid is sourced from PubChem (CID 118835338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).