6-(4-fluoro-2-iodoanilino)-5-nitropyridine-3-carboxylic acid

C12H7FIN3O4 — CID 81447500

IUPAC6-(4-fluoro-2-iodoanilino)-5-nitropyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(Nc2ccc(F)cc2I)c([N+](=O)[O-])c1
InChIInChI=1S/C12H7FIN3O4/c13-7-1-2-9(8(14)4-7)16-11-10(17(20)21)3-6(5-15-11)12(18)19/h1-5H,(H,15,16)(H,18,19)
InChIKeyNCUIHEKFUREGQY-UHFFFAOYSA-N
MW403.11 g/mol
LogP3.18
Rot. Bonds4

About 6-(4-fluoro-2-iodoanilino)-5-nitropyridine-3-carboxylic acid

6-(4-fluoro-2-iodoanilino)-5-nitropyridine-3-carboxylic acid (PubChem CID 81447500) has the molecular formula C12H7FIN3O4 and a molecular weight of 403.11 g/mol. Its IUPAC name is 6-(4-fluoro-2-iodoanilino)-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(4-fluoro-2-iodoanilino)-5-nitropyridine-3-carboxylic acid
PubChem CID81447500
Molecular FormulaC12H7FIN3O4
Molecular Weight403.11 g/mol
Exact Mass402.95
IUPAC Name6-(4-fluoro-2-iodoanilino)-5-nitropyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(Nc2ccc(F)cc2I)c([N+](=O)[O-])c1
InChIInChI=1S/C12H7FIN3O4/c13-7-1-2-9(8(14)4-7)16-11-10(17(20)21)3-6(5-15-11)12(18)19/h1-5H,(H,15,16)(H,18,19)
InChIKeyNCUIHEKFUREGQY-UHFFFAOYSA-N
XLogP3.18
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.11
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

6-(2,5-difluoroanilino)-5-nitropyridine-3-carboxylic acid
CID 81441461
6-(2-bromoanilino)-5-nitropyridine-3-carboxylic acid
CID 81437692
6-(3-fluoro-5-methylanilino)-5-nitropyridine-3-carboxylic acid
CID 81446916
6-hydrazinyl-5-nitropyridine-3-carboxylic acid
CID 82862825
6-(2,6-dichloroanilino)-5-nitropyridine-3-carboxylic acid
CID 81448213
5-bromo-N-(2,4-difluorophenyl)-3-nitropyridin-2-amine
CID 61375850
6-(tert-butylamino)-5-nitropyridine-3-carboxylic acid
CID 80502721
2-(4-fluoro-2-iodoanilino)pyridine-4-carboxylic acid
CID 79766331
6-(4-fluoro-2-nitrophenoxy)pyridine-3-carboxylic acid
CID 62369990
N-(4-fluoro-2-iodophenyl)-6-hydrazinyl-5-nitropyrimidin-4-amine
CID 80930163
3,5-difluoro-4-(4-fluoro-2-iodoanilino)benzoic acid
CID 79766747
5-(4-fluoro-2-iodoanilino)pyridine-2-carboxylic acid
CID 104638940

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluoro-2-iodoanilino)-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 6-(4-fluoro-2-iodoanilino)-5-nitropyridine-3-carboxylic acid (CID 81447500) is 6-(4-fluoro-2-iodoanilino)-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 6-(4-fluoro-2-iodoanilino)-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 6-(4-fluoro-2-iodoanilino)-5-nitropyridine-3-carboxylic acid is O=C(O)c1cnc(Nc2ccc(F)cc2I)c([N+](=O)[O-])c1.
What is the InChIKey of 6-(4-fluoro-2-iodoanilino)-5-nitropyridine-3-carboxylic acid?
The InChIKey is NCUIHEKFUREGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7FIN3O4/c13-7-1-2-9(8(14)4-7)16-11-10(17(20)21)3-6(5-15-11)12(18)19/h1-5H,(H,15,16)(H,18,19).
What are the key properties of 6-(4-fluoro-2-iodoanilino)-5-nitropyridine-3-carboxylic acid?
6-(4-fluoro-2-iodoanilino)-5-nitropyridine-3-carboxylic acid has a molecular weight of 403.11 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluoro-2-iodoanilino)-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 81447500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).