1-(3,3-dimethylbutyl)-6-iodoindazole

C13H17IN2 — CID 79785410

IUPAC1-(3,3-dimethylbutyl)-6-iodoindazole
SMILESCC(C)(C)CCn1ncc2ccc(I)cc21
InChIInChI=1S/C13H17IN2/c1-13(2,3)6-7-16-12-8-11(14)5-4-10(12)9-15-16/h4-5,8-9H,6-7H2,1-3H3
InChIKeySORMKKASQBIHRS-UHFFFAOYSA-N
MW328.20 g/mol
LogP4.08
Rot. Bonds2

About 1-(3,3-dimethylbutyl)-6-iodoindazole

1-(3,3-dimethylbutyl)-6-iodoindazole (PubChem CID 79785410) has the molecular formula C13H17IN2 and a molecular weight of 328.20 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-6-iodoindazole.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)-6-iodoindazole
PubChem CID79785410
Molecular FormulaC13H17IN2
Molecular Weight328.20 g/mol
Exact Mass328.04
IUPAC Name1-(3,3-dimethylbutyl)-6-iodoindazole
SMILESCC(C)(C)CCn1ncc2ccc(I)cc21
InChIInChI=1S/C13H17IN2/c1-13(2,3)6-7-16-12-8-11(14)5-4-10(12)9-15-16/h4-5,8-9H,6-7H2,1-3H3
InChIKeySORMKKASQBIHRS-UHFFFAOYSA-N
XLogP4.08
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-6-iodoindazole?
The IUPAC name of 1-(3,3-dimethylbutyl)-6-iodoindazole (CID 79785410) is 1-(3,3-dimethylbutyl)-6-iodoindazole.
What is the SMILES notation for 1-(3,3-dimethylbutyl)-6-iodoindazole?
The canonical SMILES for 1-(3,3-dimethylbutyl)-6-iodoindazole is CC(C)(C)CCn1ncc2ccc(I)cc21.
What is the InChIKey of 1-(3,3-dimethylbutyl)-6-iodoindazole?
The InChIKey is SORMKKASQBIHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2/c1-13(2,3)6-7-16-12-8-11(14)5-4-10(12)9-15-16/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 1-(3,3-dimethylbutyl)-6-iodoindazole?
1-(3,3-dimethylbutyl)-6-iodoindazole has a molecular weight of 328.20 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutyl)-6-iodoindazole is sourced from PubChem (CID 79785410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).