2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)acetic acid

C12H16N2O3 — CID 54613715

IUPAC2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)acetic acid
SMILESCc1nn(CC(=O)O)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C12H16N2O3/c1-7-11-8(14(13-7)6-10(16)17)4-12(2,3)5-9(11)15/h4-6H2,1-3H3,(H,16,17)
InChIKeyUTPKGGLURKKOTB-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.43
Rot. Bonds2

About 2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)acetic acid

2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)acetic acid (PubChem CID 54613715) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)acetic acid
PubChem CID54613715
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)acetic acid
SMILESCc1nn(CC(=O)O)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C12H16N2O3/c1-7-11-8(14(13-7)6-10(16)17)4-12(2,3)5-9(11)15/h4-6H2,1-3H3,(H,16,17)
InChIKeyUTPKGGLURKKOTB-UHFFFAOYSA-N
XLogP1.43
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)acetic acid?
The IUPAC name of 2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)acetic acid (CID 54613715) is 2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)acetic acid.
What is the SMILES notation for 2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)acetic acid?
The canonical SMILES for 2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)acetic acid is Cc1nn(CC(=O)O)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)acetic acid?
The InChIKey is UTPKGGLURKKOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-7-11-8(14(13-7)6-10(16)17)4-12(2,3)5-9(11)15/h4-6H2,1-3H3,(H,16,17).
What are the key properties of 2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)acetic acid?
2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)acetic acid has a molecular weight of 236.27 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)acetic acid is sourced from PubChem (CID 54613715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).