6-iodo-1-(4-methoxybutyl)indazole

C12H15IN2O — CID 104650837

IUPAC6-iodo-1-(4-methoxybutyl)indazole
SMILESCOCCCCn1ncc2ccc(I)cc21
InChIInChI=1S/C12H15IN2O/c1-16-7-3-2-6-15-12-8-11(13)5-4-10(12)9-14-15/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyZRSGIRATEDGIPF-UHFFFAOYSA-N
MW330.17 g/mol
LogP3.07
Rot. Bonds5

About 6-iodo-1-(4-methoxybutyl)indazole

6-iodo-1-(4-methoxybutyl)indazole (PubChem CID 104650837) has the molecular formula C12H15IN2O and a molecular weight of 330.17 g/mol. Its IUPAC name is 6-iodo-1-(4-methoxybutyl)indazole.

Molecular Properties

Compound Name6-iodo-1-(4-methoxybutyl)indazole
PubChem CID104650837
Molecular FormulaC12H15IN2O
Molecular Weight330.17 g/mol
Exact Mass330.02
IUPAC Name6-iodo-1-(4-methoxybutyl)indazole
SMILESCOCCCCn1ncc2ccc(I)cc21
InChIInChI=1S/C12H15IN2O/c1-16-7-3-2-6-15-12-8-11(13)5-4-10(12)9-14-15/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyZRSGIRATEDGIPF-UHFFFAOYSA-N
XLogP3.07
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.17
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-iodo-1-(4-methoxybutyl)indazole?
The IUPAC name of 6-iodo-1-(4-methoxybutyl)indazole (CID 104650837) is 6-iodo-1-(4-methoxybutyl)indazole.
What is the SMILES notation for 6-iodo-1-(4-methoxybutyl)indazole?
The canonical SMILES for 6-iodo-1-(4-methoxybutyl)indazole is COCCCCn1ncc2ccc(I)cc21.
What is the InChIKey of 6-iodo-1-(4-methoxybutyl)indazole?
The InChIKey is ZRSGIRATEDGIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN2O/c1-16-7-3-2-6-15-12-8-11(13)5-4-10(12)9-14-15/h4-5,8-9H,2-3,6-7H2,1H3.
What are the key properties of 6-iodo-1-(4-methoxybutyl)indazole?
6-iodo-1-(4-methoxybutyl)indazole has a molecular weight of 330.17 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-1-(4-methoxybutyl)indazole is sourced from PubChem (CID 104650837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).