methyl 3,6,6-trimethyl-4-oxo-5,7-dihydro-2H-indazole-5-carboxylate

C12H16N2O3 — CID 2834781

IUPACmethyl 3,6,6-trimethyl-4-oxo-5,7-dihydro-2H-indazole-5-carboxylate
SMILESCOC(=O)C1C(=O)c2c(n[nH]c2C)CC1(C)C
InChIInChI=1S/C12H16N2O3/c1-6-8-7(14-13-6)5-12(2,3)9(10(8)15)11(16)17-4/h9H,5H2,1-4H3,(H,13,14)
InChIKeyLPUVPADPTBIFJS-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.27
Rot. Bonds1

About methyl 3,6,6-trimethyl-4-oxo-5,7-dihydro-2H-indazole-5-carboxylate

methyl 3,6,6-trimethyl-4-oxo-5,7-dihydro-2H-indazole-5-carboxylate (PubChem CID 2834781) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 3,6,6-trimethyl-4-oxo-5,7-dihydro-2H-indazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3,6,6-trimethyl-4-oxo-5,7-dihydro-2H-indazole-5-carboxylate
PubChem CID2834781
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Namemethyl 3,6,6-trimethyl-4-oxo-5,7-dihydro-2H-indazole-5-carboxylate
SMILESCOC(=O)C1C(=O)c2c(n[nH]c2C)CC1(C)C
InChIInChI=1S/C12H16N2O3/c1-6-8-7(14-13-6)5-12(2,3)9(10(8)15)11(16)17-4/h9H,5H2,1-4H3,(H,13,14)
InChIKeyLPUVPADPTBIFJS-UHFFFAOYSA-N
XLogP1.27
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3,6,6-trimethyl-4-oxo-5,7-dihydro-2H-indazole-5-carboxylate?
The IUPAC name of methyl 3,6,6-trimethyl-4-oxo-5,7-dihydro-2H-indazole-5-carboxylate (CID 2834781) is methyl 3,6,6-trimethyl-4-oxo-5,7-dihydro-2H-indazole-5-carboxylate.
What is the SMILES notation for methyl 3,6,6-trimethyl-4-oxo-5,7-dihydro-2H-indazole-5-carboxylate?
The canonical SMILES for methyl 3,6,6-trimethyl-4-oxo-5,7-dihydro-2H-indazole-5-carboxylate is COC(=O)C1C(=O)c2c(n[nH]c2C)CC1(C)C.
What is the InChIKey of methyl 3,6,6-trimethyl-4-oxo-5,7-dihydro-2H-indazole-5-carboxylate?
The InChIKey is LPUVPADPTBIFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-6-8-7(14-13-6)5-12(2,3)9(10(8)15)11(16)17-4/h9H,5H2,1-4H3,(H,13,14).
What are the key properties of methyl 3,6,6-trimethyl-4-oxo-5,7-dihydro-2H-indazole-5-carboxylate?
methyl 3,6,6-trimethyl-4-oxo-5,7-dihydro-2H-indazole-5-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,6,6-trimethyl-4-oxo-5,7-dihydro-2H-indazole-5-carboxylate is sourced from PubChem (CID 2834781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).