3-(chloromethyl)-1,6,6-trimethyl-5,7-dihydro-4H-indazole

C11H17ClN2 — CID 91098240

IUPAC3-(chloromethyl)-1,6,6-trimethyl-5,7-dihydro-4H-indazole
SMILESCn1nc(CCl)c2c1CC(C)(C)CC2
InChIInChI=1S/C11H17ClN2/c1-11(2)5-4-8-9(7-12)13-14(3)10(8)6-11/h4-7H2,1-3H3
InChIKeyIJQLGBONWIAZCR-UHFFFAOYSA-N
MW212.72 g/mol
LogP2.67
Rot. Bonds1

About 3-(chloromethyl)-1,6,6-trimethyl-5,7-dihydro-4H-indazole

3-(chloromethyl)-1,6,6-trimethyl-5,7-dihydro-4H-indazole (PubChem CID 91098240) has the molecular formula C11H17ClN2 and a molecular weight of 212.72 g/mol. Its IUPAC name is 3-(chloromethyl)-1,6,6-trimethyl-5,7-dihydro-4H-indazole.

Molecular Properties

Compound Name3-(chloromethyl)-1,6,6-trimethyl-5,7-dihydro-4H-indazole
PubChem CID91098240
Molecular FormulaC11H17ClN2
Molecular Weight212.72 g/mol
Exact Mass212.11
IUPAC Name3-(chloromethyl)-1,6,6-trimethyl-5,7-dihydro-4H-indazole
SMILESCn1nc(CCl)c2c1CC(C)(C)CC2
InChIInChI=1S/C11H17ClN2/c1-11(2)5-4-8-9(7-12)13-14(3)10(8)6-11/h4-7H2,1-3H3
InChIKeyIJQLGBONWIAZCR-UHFFFAOYSA-N
XLogP2.67
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.72
LogP ≤ 52.67
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-(chloromethyl)-1,6,6-trimethyl-5,7-dihydro-4H-indazole?
The IUPAC name of 3-(chloromethyl)-1,6,6-trimethyl-5,7-dihydro-4H-indazole (CID 91098240) is 3-(chloromethyl)-1,6,6-trimethyl-5,7-dihydro-4H-indazole.
What is the SMILES notation for 3-(chloromethyl)-1,6,6-trimethyl-5,7-dihydro-4H-indazole?
The canonical SMILES for 3-(chloromethyl)-1,6,6-trimethyl-5,7-dihydro-4H-indazole is Cn1nc(CCl)c2c1CC(C)(C)CC2.
What is the InChIKey of 3-(chloromethyl)-1,6,6-trimethyl-5,7-dihydro-4H-indazole?
The InChIKey is IJQLGBONWIAZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2/c1-11(2)5-4-8-9(7-12)13-14(3)10(8)6-11/h4-7H2,1-3H3.
What are the key properties of 3-(chloromethyl)-1,6,6-trimethyl-5,7-dihydro-4H-indazole?
3-(chloromethyl)-1,6,6-trimethyl-5,7-dihydro-4H-indazole has a molecular weight of 212.72 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1,6,6-trimethyl-5,7-dihydro-4H-indazole is sourced from PubChem (CID 91098240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).