3-[2-(chloromethyl)-3,3-dimethylbutyl]-1-ethylindazole

C16H23ClN2 — CID 83139466

IUPAC3-[2-(chloromethyl)-3,3-dimethylbutyl]-1-ethylindazole
SMILESCCn1nc(CC(CCl)C(C)(C)C)c2ccccc21
InChIInChI=1S/C16H23ClN2/c1-5-19-15-9-7-6-8-13(15)14(18-19)10-12(11-17)16(2,3)4/h6-9,12H,5,10-11H2,1-4H3
InChIKeyDDDDFVJARLAQCE-UHFFFAOYSA-N
MW278.83 g/mol
LogP4.50
Rot. Bonds4

About 3-[2-(chloromethyl)-3,3-dimethylbutyl]-1-ethylindazole

3-[2-(chloromethyl)-3,3-dimethylbutyl]-1-ethylindazole (PubChem CID 83139466) has the molecular formula C16H23ClN2 and a molecular weight of 278.83 g/mol. Its IUPAC name is 3-[2-(chloromethyl)-3,3-dimethylbutyl]-1-ethylindazole.

Molecular Properties

Compound Name3-[2-(chloromethyl)-3,3-dimethylbutyl]-1-ethylindazole
PubChem CID83139466
Molecular FormulaC16H23ClN2
Molecular Weight278.83 g/mol
Exact Mass278.15
IUPAC Name3-[2-(chloromethyl)-3,3-dimethylbutyl]-1-ethylindazole
SMILESCCn1nc(CC(CCl)C(C)(C)C)c2ccccc21
InChIInChI=1S/C16H23ClN2/c1-5-19-15-9-7-6-8-13(15)14(18-19)10-12(11-17)16(2,3)4/h6-9,12H,5,10-11H2,1-4H3
InChIKeyDDDDFVJARLAQCE-UHFFFAOYSA-N
XLogP4.50
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.83
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(chloromethyl)-3,3-dimethylbutyl]-1-ethylindazole?
The IUPAC name of 3-[2-(chloromethyl)-3,3-dimethylbutyl]-1-ethylindazole (CID 83139466) is 3-[2-(chloromethyl)-3,3-dimethylbutyl]-1-ethylindazole.
What is the SMILES notation for 3-[2-(chloromethyl)-3,3-dimethylbutyl]-1-ethylindazole?
The canonical SMILES for 3-[2-(chloromethyl)-3,3-dimethylbutyl]-1-ethylindazole is CCn1nc(CC(CCl)C(C)(C)C)c2ccccc21.
What is the InChIKey of 3-[2-(chloromethyl)-3,3-dimethylbutyl]-1-ethylindazole?
The InChIKey is DDDDFVJARLAQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2/c1-5-19-15-9-7-6-8-13(15)14(18-19)10-12(11-17)16(2,3)4/h6-9,12H,5,10-11H2,1-4H3.
What are the key properties of 3-[2-(chloromethyl)-3,3-dimethylbutyl]-1-ethylindazole?
3-[2-(chloromethyl)-3,3-dimethylbutyl]-1-ethylindazole has a molecular weight of 278.83 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(chloromethyl)-3,3-dimethylbutyl]-1-ethylindazole is sourced from PubChem (CID 83139466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).