methyl 1,6,6-trimethyl-5,7-dihydro-4H-indazole-3-carboxylate

C12H18N2O2 — CID 58559075

IUPACmethyl 1,6,6-trimethyl-5,7-dihydro-4H-indazole-3-carboxylate
SMILESCOC(=O)c1nn(C)c2c1CCC(C)(C)C2
InChIInChI=1S/C12H18N2O2/c1-12(2)6-5-8-9(7-12)14(3)13-10(8)11(15)16-4/h5-7H2,1-4H3
InChIKeyDTAHLPXOBMOYLP-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.72
Rot. Bonds1

About methyl 1,6,6-trimethyl-5,7-dihydro-4H-indazole-3-carboxylate

methyl 1,6,6-trimethyl-5,7-dihydro-4H-indazole-3-carboxylate (PubChem CID 58559075) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is methyl 1,6,6-trimethyl-5,7-dihydro-4H-indazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1,6,6-trimethyl-5,7-dihydro-4H-indazole-3-carboxylate
PubChem CID58559075
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Namemethyl 1,6,6-trimethyl-5,7-dihydro-4H-indazole-3-carboxylate
SMILESCOC(=O)c1nn(C)c2c1CCC(C)(C)C2
InChIInChI=1S/C12H18N2O2/c1-12(2)6-5-8-9(7-12)14(3)13-10(8)11(15)16-4/h5-7H2,1-4H3
InChIKeyDTAHLPXOBMOYLP-UHFFFAOYSA-N
XLogP1.72
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1,6,6-trimethyl-5,7-dihydro-4H-indazole-3-carboxylate?
The IUPAC name of methyl 1,6,6-trimethyl-5,7-dihydro-4H-indazole-3-carboxylate (CID 58559075) is methyl 1,6,6-trimethyl-5,7-dihydro-4H-indazole-3-carboxylate.
What is the SMILES notation for methyl 1,6,6-trimethyl-5,7-dihydro-4H-indazole-3-carboxylate?
The canonical SMILES for methyl 1,6,6-trimethyl-5,7-dihydro-4H-indazole-3-carboxylate is COC(=O)c1nn(C)c2c1CCC(C)(C)C2.
What is the InChIKey of methyl 1,6,6-trimethyl-5,7-dihydro-4H-indazole-3-carboxylate?
The InChIKey is DTAHLPXOBMOYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-12(2)6-5-8-9(7-12)14(3)13-10(8)11(15)16-4/h5-7H2,1-4H3.
What are the key properties of methyl 1,6,6-trimethyl-5,7-dihydro-4H-indazole-3-carboxylate?
methyl 1,6,6-trimethyl-5,7-dihydro-4H-indazole-3-carboxylate has a molecular weight of 222.29 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,6,6-trimethyl-5,7-dihydro-4H-indazole-3-carboxylate is sourced from PubChem (CID 58559075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).