2,3a-dimethyl-4,5,6,7-tetrahydroindazol-3-one

C9H14N2O — CID 13114151

IUPAC2,3a-dimethyl-4,5,6,7-tetrahydroindazol-3-one
SMILESCN1N=C2CCCCC2(C)C1=O
InChIInChI=1S/C9H14N2O/c1-9-6-4-3-5-7(9)10-11(2)8(9)12/h3-6H2,1-2H3
InChIKeyYHBZXJZTTKPBKA-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.39
Rot. Bonds

About 2,3a-dimethyl-4,5,6,7-tetrahydroindazol-3-one

2,3a-dimethyl-4,5,6,7-tetrahydroindazol-3-one (PubChem CID 13114151) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 2,3a-dimethyl-4,5,6,7-tetrahydroindazol-3-one.

Molecular Properties

Compound Name2,3a-dimethyl-4,5,6,7-tetrahydroindazol-3-one
PubChem CID13114151
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name2,3a-dimethyl-4,5,6,7-tetrahydroindazol-3-one
SMILESCN1N=C2CCCCC2(C)C1=O
InChIInChI=1S/C9H14N2O/c1-9-6-4-3-5-7(9)10-11(2)8(9)12/h3-6H2,1-2H3
InChIKeyYHBZXJZTTKPBKA-UHFFFAOYSA-N
XLogP1.39
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3a-dimethyl-4,5,6,7-tetrahydroindazol-3-one?
The IUPAC name of 2,3a-dimethyl-4,5,6,7-tetrahydroindazol-3-one (CID 13114151) is 2,3a-dimethyl-4,5,6,7-tetrahydroindazol-3-one.
What is the SMILES notation for 2,3a-dimethyl-4,5,6,7-tetrahydroindazol-3-one?
The canonical SMILES for 2,3a-dimethyl-4,5,6,7-tetrahydroindazol-3-one is CN1N=C2CCCCC2(C)C1=O.
What is the InChIKey of 2,3a-dimethyl-4,5,6,7-tetrahydroindazol-3-one?
The InChIKey is YHBZXJZTTKPBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-9-6-4-3-5-7(9)10-11(2)8(9)12/h3-6H2,1-2H3.
What are the key properties of 2,3a-dimethyl-4,5,6,7-tetrahydroindazol-3-one?
2,3a-dimethyl-4,5,6,7-tetrahydroindazol-3-one has a molecular weight of 166.22 g/mol, XLogP of 1.39, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3a-dimethyl-4,5,6,7-tetrahydroindazol-3-one is sourced from PubChem (CID 13114151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).