methyl 5,8-dioxo-3,4-dihydro-1H-isochromene-1-carboxylate

C11H10O5 — CID 56623916

IUPACmethyl 5,8-dioxo-3,4-dihydro-1H-isochromene-1-carboxylate
SMILESCOC(=O)C1OCCC2=C1C(=O)C=CC2=O
InChIInChI=1S/C11H10O5/c1-15-11(14)10-9-6(4-5-16-10)7(12)2-3-8(9)13/h2-3,10H,4-5H2,1H3
InChIKeyZUHLGYXKPOGMPV-UHFFFAOYSA-N
MW222.20 g/mol
LogP-0.05
Rot. Bonds1

About methyl 5,8-dioxo-3,4-dihydro-1H-isochromene-1-carboxylate

methyl 5,8-dioxo-3,4-dihydro-1H-isochromene-1-carboxylate (PubChem CID 56623916) has the molecular formula C11H10O5 and a molecular weight of 222.20 g/mol. Its IUPAC name is methyl 5,8-dioxo-3,4-dihydro-1H-isochromene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5,8-dioxo-3,4-dihydro-1H-isochromene-1-carboxylate
PubChem CID56623916
Molecular FormulaC11H10O5
Molecular Weight222.20 g/mol
Exact Mass222.05
IUPAC Namemethyl 5,8-dioxo-3,4-dihydro-1H-isochromene-1-carboxylate
SMILESCOC(=O)C1OCCC2=C1C(=O)C=CC2=O
InChIInChI=1S/C11H10O5/c1-15-11(14)10-9-6(4-5-16-10)7(12)2-3-8(9)13/h2-3,10H,4-5H2,1H3
InChIKeyZUHLGYXKPOGMPV-UHFFFAOYSA-N
XLogP-0.05
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

5-[(Z)-1-carboxylatobut-1-enoxy]-6-oxocyclohexa-1,3-diene-1-carboxylate
CID 72200492
Tert-butyl 2-(3,6-dioxopyran-2-yl)acetate
CID 54579183
3-Carbethoxy-4-ethoxy-2-hexene-5-one
CID 129810962
Rac-methyl 5-(2-methoxy-2-oxoethoxy)cyclohexa-1,3-diene-1-carboxylate
CID 132281639
dimethyl (1S,5S)-4-oxo-8-oxabicyclo[3.2.1]octa-2,6-diene-6,7-dicarboxylate
CID 135080689
(4-methyl-2,7-dioxo-8,8a-dihydro-4aH-chromen-8-yl) acetate
CID 78424879
[(1S,5S,6S)-5,6-diacetyloxy-4-oxocyclohex-2-en-1-yl] acetate
CID 16107972
(4-Oxo-5-pentanoyloxycyclopent-2-en-1-yl) pentanoate
CID 17924335
methyl 3,4,5,8-tetrahydro-1H-isochromene-1-carboxylate
CID 18932623
1-propyl-3methoxycarbonyl-3,4,5,8-tetrahydro-5,8-dioxo-1H-benzo-[2,3-c]-pyran
CID 18932666
methyl 5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylate
CID 23356087
1-acetyl-3,4-dihydro-1H-isochromene-5,8-dione
CID 56629959

Frequently Asked Questions

What is the IUPAC name of methyl 5,8-dioxo-3,4-dihydro-1H-isochromene-1-carboxylate?
The IUPAC name of methyl 5,8-dioxo-3,4-dihydro-1H-isochromene-1-carboxylate (CID 56623916) is methyl 5,8-dioxo-3,4-dihydro-1H-isochromene-1-carboxylate.
What is the SMILES notation for methyl 5,8-dioxo-3,4-dihydro-1H-isochromene-1-carboxylate?
The canonical SMILES for methyl 5,8-dioxo-3,4-dihydro-1H-isochromene-1-carboxylate is COC(=O)C1OCCC2=C1C(=O)C=CC2=O.
What is the InChIKey of methyl 5,8-dioxo-3,4-dihydro-1H-isochromene-1-carboxylate?
The InChIKey is ZUHLGYXKPOGMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O5/c1-15-11(14)10-9-6(4-5-16-10)7(12)2-3-8(9)13/h2-3,10H,4-5H2,1H3.
What are the key properties of methyl 5,8-dioxo-3,4-dihydro-1H-isochromene-1-carboxylate?
methyl 5,8-dioxo-3,4-dihydro-1H-isochromene-1-carboxylate has a molecular weight of 222.20 g/mol, XLogP of -0.05, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,8-dioxo-3,4-dihydro-1H-isochromene-1-carboxylate is sourced from PubChem (CID 56623916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).