methyl 2-(5,6-dimethyl-4,7-dioxoindazol-2-yl)acetate

C12H12N2O4 — CID 11096935

IUPACmethyl 2-(5,6-dimethyl-4,7-dioxoindazol-2-yl)acetate
SMILESCOC(=O)Cn1cc2c(n1)C(=O)C(C)=C(C)C2=O
InChIInChI=1S/C12H12N2O4/c1-6-7(2)12(17)10-8(11(6)16)4-14(13-10)5-9(15)18-3/h4H,5H2,1-3H3
InChIKeyKADLQJXHXMZCGD-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.77
Rot. Bonds2

About methyl 2-(5,6-dimethyl-4,7-dioxoindazol-2-yl)acetate

methyl 2-(5,6-dimethyl-4,7-dioxoindazol-2-yl)acetate (PubChem CID 11096935) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is methyl 2-(5,6-dimethyl-4,7-dioxoindazol-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5,6-dimethyl-4,7-dioxoindazol-2-yl)acetate
PubChem CID11096935
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Namemethyl 2-(5,6-dimethyl-4,7-dioxoindazol-2-yl)acetate
SMILESCOC(=O)Cn1cc2c(n1)C(=O)C(C)=C(C)C2=O
InChIInChI=1S/C12H12N2O4/c1-6-7(2)12(17)10-8(11(6)16)4-14(13-10)5-9(15)18-3/h4H,5H2,1-3H3
InChIKeyKADLQJXHXMZCGD-UHFFFAOYSA-N
XLogP0.77
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5,6-dimethyl-4,7-dioxoindazol-2-yl)acetate?
The IUPAC name of methyl 2-(5,6-dimethyl-4,7-dioxoindazol-2-yl)acetate (CID 11096935) is methyl 2-(5,6-dimethyl-4,7-dioxoindazol-2-yl)acetate.
What is the SMILES notation for methyl 2-(5,6-dimethyl-4,7-dioxoindazol-2-yl)acetate?
The canonical SMILES for methyl 2-(5,6-dimethyl-4,7-dioxoindazol-2-yl)acetate is COC(=O)Cn1cc2c(n1)C(=O)C(C)=C(C)C2=O.
What is the InChIKey of methyl 2-(5,6-dimethyl-4,7-dioxoindazol-2-yl)acetate?
The InChIKey is KADLQJXHXMZCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-6-7(2)12(17)10-8(11(6)16)4-14(13-10)5-9(15)18-3/h4H,5H2,1-3H3.
What are the key properties of methyl 2-(5,6-dimethyl-4,7-dioxoindazol-2-yl)acetate?
methyl 2-(5,6-dimethyl-4,7-dioxoindazol-2-yl)acetate has a molecular weight of 248.24 g/mol, XLogP of 0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5,6-dimethyl-4,7-dioxoindazol-2-yl)acetate is sourced from PubChem (CID 11096935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).