methyl 6-methyl-5,8-dioxonaphthalene-2-carboxylate

C13H10O4 — CID 12772824

IUPACmethyl 6-methyl-5,8-dioxonaphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=O)C=C(C)C2=O
InChIInChI=1S/C13H10O4/c1-7-5-11(14)10-6-8(13(16)17-2)3-4-9(10)12(7)15/h3-6H,1-2H3
InChIKeyMFGPYPPMCMSXSG-UHFFFAOYSA-N
MW230.22 g/mol
LogP1.80
Rot. Bonds1

About methyl 6-methyl-5,8-dioxonaphthalene-2-carboxylate

methyl 6-methyl-5,8-dioxonaphthalene-2-carboxylate (PubChem CID 12772824) has the molecular formula C13H10O4 and a molecular weight of 230.22 g/mol. Its IUPAC name is methyl 6-methyl-5,8-dioxonaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-5,8-dioxonaphthalene-2-carboxylate
PubChem CID12772824
Molecular FormulaC13H10O4
Molecular Weight230.22 g/mol
Exact Mass230.06
IUPAC Namemethyl 6-methyl-5,8-dioxonaphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=O)C=C(C)C2=O
InChIInChI=1S/C13H10O4/c1-7-5-11(14)10-6-8(13(16)17-2)3-4-9(10)12(7)15/h3-6H,1-2H3
InChIKeyMFGPYPPMCMSXSG-UHFFFAOYSA-N
XLogP1.80
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 6-methyl-5,8-dioxonaphthalene-2-carboxylate?
The IUPAC name of methyl 6-methyl-5,8-dioxonaphthalene-2-carboxylate (CID 12772824) is methyl 6-methyl-5,8-dioxonaphthalene-2-carboxylate.
What is the SMILES notation for methyl 6-methyl-5,8-dioxonaphthalene-2-carboxylate?
The canonical SMILES for methyl 6-methyl-5,8-dioxonaphthalene-2-carboxylate is COC(=O)c1ccc2c(c1)C(=O)C=C(C)C2=O.
What is the InChIKey of methyl 6-methyl-5,8-dioxonaphthalene-2-carboxylate?
The InChIKey is MFGPYPPMCMSXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O4/c1-7-5-11(14)10-6-8(13(16)17-2)3-4-9(10)12(7)15/h3-6H,1-2H3.
What are the key properties of methyl 6-methyl-5,8-dioxonaphthalene-2-carboxylate?
methyl 6-methyl-5,8-dioxonaphthalene-2-carboxylate has a molecular weight of 230.22 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-5,8-dioxonaphthalene-2-carboxylate is sourced from PubChem (CID 12772824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).