3-methyl-5,6,7,7a-tetrahydro-3H-indazole

C8H12N2 — CID 123939730

IUPAC3-methyl-5,6,7,7a-tetrahydro-3H-indazole
SMILESCC1N=NC2CCCC=C12
InChIInChI=1S/C8H12N2/c1-6-7-4-2-3-5-8(7)10-9-6/h4,6,8H,2-3,5H2,1H3
InChIKeyYCMUKZKOBLYBAH-UHFFFAOYSA-N
MW136.20 g/mol
LogP2.32
Rot. Bonds

About 3-methyl-5,6,7,7a-tetrahydro-3H-indazole

3-methyl-5,6,7,7a-tetrahydro-3H-indazole (PubChem CID 123939730) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is 3-methyl-5,6,7,7a-tetrahydro-3H-indazole.

Molecular Properties

Compound Name3-methyl-5,6,7,7a-tetrahydro-3H-indazole
PubChem CID123939730
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name3-methyl-5,6,7,7a-tetrahydro-3H-indazole
SMILESCC1N=NC2CCCC=C12
InChIInChI=1S/C8H12N2/c1-6-7-4-2-3-5-8(7)10-9-6/h4,6,8H,2-3,5H2,1H3
InChIKeyYCMUKZKOBLYBAH-UHFFFAOYSA-N
XLogP2.32
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5,6,7,7a-tetrahydro-3H-indazole?
The IUPAC name of 3-methyl-5,6,7,7a-tetrahydro-3H-indazole (CID 123939730) is 3-methyl-5,6,7,7a-tetrahydro-3H-indazole.
What is the SMILES notation for 3-methyl-5,6,7,7a-tetrahydro-3H-indazole?
The canonical SMILES for 3-methyl-5,6,7,7a-tetrahydro-3H-indazole is CC1N=NC2CCCC=C12.
What is the InChIKey of 3-methyl-5,6,7,7a-tetrahydro-3H-indazole?
The InChIKey is YCMUKZKOBLYBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2/c1-6-7-4-2-3-5-8(7)10-9-6/h4,6,8H,2-3,5H2,1H3.
What are the key properties of 3-methyl-5,6,7,7a-tetrahydro-3H-indazole?
3-methyl-5,6,7,7a-tetrahydro-3H-indazole has a molecular weight of 136.20 g/mol, XLogP of 2.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5,6,7,7a-tetrahydro-3H-indazole is sourced from PubChem (CID 123939730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).