3-iodo-5-nitroindazole-1-carboxylic acid

C8H4IN3O4 — CID 68674037

IUPAC3-iodo-5-nitroindazole-1-carboxylic acid
SMILESO=C(O)n1nc(I)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C8H4IN3O4/c9-7-5-3-4(12(15)16)1-2-6(5)11(10-7)8(13)14/h1-3H,(H,13,14)
InChIKeyGKDKOARVKDSJDJ-UHFFFAOYSA-N
MW333.04 g/mol
LogP2.08
Rot. Bonds1

About 3-iodo-5-nitroindazole-1-carboxylic acid

3-iodo-5-nitroindazole-1-carboxylic acid (PubChem CID 68674037) has the molecular formula C8H4IN3O4 and a molecular weight of 333.04 g/mol. Its IUPAC name is 3-iodo-5-nitroindazole-1-carboxylic acid.

Molecular Properties

Compound Name3-iodo-5-nitroindazole-1-carboxylic acid
PubChem CID68674037
Molecular FormulaC8H4IN3O4
Molecular Weight333.04 g/mol
Exact Mass332.92
IUPAC Name3-iodo-5-nitroindazole-1-carboxylic acid
SMILESO=C(O)n1nc(I)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C8H4IN3O4/c9-7-5-3-4(12(15)16)1-2-6(5)11(10-7)8(13)14/h1-3H,(H,13,14)
InChIKeyGKDKOARVKDSJDJ-UHFFFAOYSA-N
XLogP2.08
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.04
LogP ≤ 52.08
H-Bond Donors ≤ 51
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

1-(3-chloro-5-nitroindazol-1-yl)ethanone
CID 2777625
3-iodo-1-(2-methoxyethoxymethyl)-5-nitroindazole
CID 22147941
6-(4-nitrophenyl)indazole-1,3-dicarboxylic acid
CID 90824755
methyl 1-benzoyl-5-nitroindazole-3-carboxylate
CID 71818688
2-(3,6-dinitrocarbazol-9-yl)propanoic acid
CID 54237838
2-methyl-5-nitroindole-1-carboxylic acid
CID 22603625
2-(3,6-dinitrocarbazol-9-yl)-1-phenylethanone
CID 23932157
3,5-dinitro-1-phenylindazole
CID 13221051
3-iodo-5-[(2-methylsulfonylphenyl)sulfonylamino]indazole-1-carboxylic acid
CID 68875328
2-(6-nitro-4-oxoquinazolin-3-yl)acetic acid
CID 2476040
5-nitro-3-phenylindazol-1-amine
CID 134910169
2-iodo-5-nitrobenzoic acid
CID 3848745

Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-nitroindazole-1-carboxylic acid?
The IUPAC name of 3-iodo-5-nitroindazole-1-carboxylic acid (CID 68674037) is 3-iodo-5-nitroindazole-1-carboxylic acid.
What is the SMILES notation for 3-iodo-5-nitroindazole-1-carboxylic acid?
The canonical SMILES for 3-iodo-5-nitroindazole-1-carboxylic acid is O=C(O)n1nc(I)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 3-iodo-5-nitroindazole-1-carboxylic acid?
The InChIKey is GKDKOARVKDSJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4IN3O4/c9-7-5-3-4(12(15)16)1-2-6(5)11(10-7)8(13)14/h1-3H,(H,13,14).
What are the key properties of 3-iodo-5-nitroindazole-1-carboxylic acid?
3-iodo-5-nitroindazole-1-carboxylic acid has a molecular weight of 333.04 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-nitroindazole-1-carboxylic acid is sourced from PubChem (CID 68674037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).