5-tert-butyl-2-methylindazole

C12H16N2 — CID 68930740

IUPAC5-tert-butyl-2-methylindazole
SMILESCn1cc2cc(C(C)(C)C)ccc2n1
InChIInChI=1S/C12H16N2/c1-12(2,3)10-5-6-11-9(7-10)8-14(4)13-11/h5-8H,1-4H3
InChIKeyHXGJZHKIXXSZJC-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.87
Rot. Bonds

About 5-tert-butyl-2-methylindazole

5-tert-butyl-2-methylindazole (PubChem CID 68930740) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 5-tert-butyl-2-methylindazole.

Molecular Properties

Compound Name5-tert-butyl-2-methylindazole
PubChem CID68930740
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name5-tert-butyl-2-methylindazole
SMILESCn1cc2cc(C(C)(C)C)ccc2n1
InChIInChI=1S/C12H16N2/c1-12(2,3)10-5-6-11-9(7-10)8-14(4)13-11/h5-8H,1-4H3
InChIKeyHXGJZHKIXXSZJC-UHFFFAOYSA-N
XLogP2.87
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-methylindazole?
The IUPAC name of 5-tert-butyl-2-methylindazole (CID 68930740) is 5-tert-butyl-2-methylindazole.
What is the SMILES notation for 5-tert-butyl-2-methylindazole?
The canonical SMILES for 5-tert-butyl-2-methylindazole is Cn1cc2cc(C(C)(C)C)ccc2n1.
What is the InChIKey of 5-tert-butyl-2-methylindazole?
The InChIKey is HXGJZHKIXXSZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-12(2,3)10-5-6-11-9(7-10)8-14(4)13-11/h5-8H,1-4H3.
What are the key properties of 5-tert-butyl-2-methylindazole?
5-tert-butyl-2-methylindazole has a molecular weight of 188.27 g/mol, XLogP of 2.87, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-methylindazole is sourced from PubChem (CID 68930740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).