ethyl 2-(1,7-dimethylindazol-6-yl)-2-oxoacetate

C13H14N2O3 — CID 122534993

IUPACethyl 2-(1,7-dimethylindazol-6-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc2cnn(C)c2c1C
InChIInChI=1S/C13H14N2O3/c1-4-18-13(17)12(16)10-6-5-9-7-14-15(3)11(9)8(10)2/h5-7H,4H2,1-3H3
InChIKeyMZNSZVYPNRQANI-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.63
Rot. Bonds3

About ethyl 2-(1,7-dimethylindazol-6-yl)-2-oxoacetate

ethyl 2-(1,7-dimethylindazol-6-yl)-2-oxoacetate (PubChem CID 122534993) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is ethyl 2-(1,7-dimethylindazol-6-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(1,7-dimethylindazol-6-yl)-2-oxoacetate
PubChem CID122534993
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Nameethyl 2-(1,7-dimethylindazol-6-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc2cnn(C)c2c1C
InChIInChI=1S/C13H14N2O3/c1-4-18-13(17)12(16)10-6-5-9-7-14-15(3)11(9)8(10)2/h5-7H,4H2,1-3H3
InChIKeyMZNSZVYPNRQANI-UHFFFAOYSA-N
XLogP1.63
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,7-dimethylindazol-6-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(1,7-dimethylindazol-6-yl)-2-oxoacetate (CID 122534993) is ethyl 2-(1,7-dimethylindazol-6-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(1,7-dimethylindazol-6-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(1,7-dimethylindazol-6-yl)-2-oxoacetate is CCOC(=O)C(=O)c1ccc2cnn(C)c2c1C.
What is the InChIKey of ethyl 2-(1,7-dimethylindazol-6-yl)-2-oxoacetate?
The InChIKey is MZNSZVYPNRQANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-4-18-13(17)12(16)10-6-5-9-7-14-15(3)11(9)8(10)2/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 2-(1,7-dimethylindazol-6-yl)-2-oxoacetate?
ethyl 2-(1,7-dimethylindazol-6-yl)-2-oxoacetate has a molecular weight of 246.27 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,7-dimethylindazol-6-yl)-2-oxoacetate is sourced from PubChem (CID 122534993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).