3-[2-(chloromethyl)-2-methylpentyl]-1-ethylindazole

C16H23ClN2 — CID 66034467

IUPAC3-[2-(chloromethyl)-2-methylpentyl]-1-ethylindazole
SMILESCCCC(C)(CCl)Cc1nn(CC)c2ccccc12
InChIInChI=1S/C16H23ClN2/c1-4-10-16(3,12-17)11-14-13-8-6-7-9-15(13)19(5-2)18-14/h6-9H,4-5,10-12H2,1-3H3
InChIKeyDKJUUKKCGMCCEG-UHFFFAOYSA-N
MW278.83 g/mol
LogP4.64
Rot. Bonds6

About 3-[2-(chloromethyl)-2-methylpentyl]-1-ethylindazole

3-[2-(chloromethyl)-2-methylpentyl]-1-ethylindazole (PubChem CID 66034467) has the molecular formula C16H23ClN2 and a molecular weight of 278.83 g/mol. Its IUPAC name is 3-[2-(chloromethyl)-2-methylpentyl]-1-ethylindazole.

Molecular Properties

Compound Name3-[2-(chloromethyl)-2-methylpentyl]-1-ethylindazole
PubChem CID66034467
Molecular FormulaC16H23ClN2
Molecular Weight278.83 g/mol
Exact Mass278.15
IUPAC Name3-[2-(chloromethyl)-2-methylpentyl]-1-ethylindazole
SMILESCCCC(C)(CCl)Cc1nn(CC)c2ccccc12
InChIInChI=1S/C16H23ClN2/c1-4-10-16(3,12-17)11-14-13-8-6-7-9-15(13)19(5-2)18-14/h6-9H,4-5,10-12H2,1-3H3
InChIKeyDKJUUKKCGMCCEG-UHFFFAOYSA-N
XLogP4.64
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.83
LogP ≤ 54.64
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)-2-methylpentyl]-1-ethylindazole?
The IUPAC name of 3-[2-(chloromethyl)-2-methylpentyl]-1-ethylindazole (CID 66034467) is 3-[2-(chloromethyl)-2-methylpentyl]-1-ethylindazole.
What is the SMILES notation for 3-[2-(chloromethyl)-2-methylpentyl]-1-ethylindazole?
The canonical SMILES for 3-[2-(chloromethyl)-2-methylpentyl]-1-ethylindazole is CCCC(C)(CCl)Cc1nn(CC)c2ccccc12.
What is the InChIKey of 3-[2-(chloromethyl)-2-methylpentyl]-1-ethylindazole?
The InChIKey is DKJUUKKCGMCCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2/c1-4-10-16(3,12-17)11-14-13-8-6-7-9-15(13)19(5-2)18-14/h6-9H,4-5,10-12H2,1-3H3.
What are the key properties of 3-[2-(chloromethyl)-2-methylpentyl]-1-ethylindazole?
3-[2-(chloromethyl)-2-methylpentyl]-1-ethylindazole has a molecular weight of 278.83 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(chloromethyl)-2-methylpentyl]-1-ethylindazole is sourced from PubChem (CID 66034467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).