5-ethenyl-4,7-dihydroxy-2-methylisoindole-1,3-dione

C11H9NO4 — CID 166444691

IUPAC5-ethenyl-4,7-dihydroxy-2-methylisoindole-1,3-dione
SMILESC=Cc1cc(O)c2c(c1O)C(=O)N(C)C2=O
InChIInChI=1S/C11H9NO4/c1-3-5-4-6(13)7-8(9(5)14)11(16)12(2)10(7)15/h3-4,13-14H,1H2,2H3
InChIKeyNUBOVPCMWDGHMQ-UHFFFAOYSA-N
MW219.20 g/mol
LogP0.97
Rot. Bonds1

About 5-ethenyl-4,7-dihydroxy-2-methylisoindole-1,3-dione

5-ethenyl-4,7-dihydroxy-2-methylisoindole-1,3-dione (PubChem CID 166444691) has the molecular formula C11H9NO4 and a molecular weight of 219.20 g/mol. Its IUPAC name is 5-ethenyl-4,7-dihydroxy-2-methylisoindole-1,3-dione.

Molecular Properties

Compound Name5-ethenyl-4,7-dihydroxy-2-methylisoindole-1,3-dione
PubChem CID166444691
Molecular FormulaC11H9NO4
Molecular Weight219.20 g/mol
Exact Mass219.05
IUPAC Name5-ethenyl-4,7-dihydroxy-2-methylisoindole-1,3-dione
SMILESC=Cc1cc(O)c2c(c1O)C(=O)N(C)C2=O
InChIInChI=1S/C11H9NO4/c1-3-5-4-6(13)7-8(9(5)14)11(16)12(2)10(7)15/h3-4,13-14H,1H2,2H3
InChIKeyNUBOVPCMWDGHMQ-UHFFFAOYSA-N
XLogP0.97
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-4,7-dihydroxy-2-methylisoindole-1,3-dione?
The IUPAC name of 5-ethenyl-4,7-dihydroxy-2-methylisoindole-1,3-dione (CID 166444691) is 5-ethenyl-4,7-dihydroxy-2-methylisoindole-1,3-dione.
What is the SMILES notation for 5-ethenyl-4,7-dihydroxy-2-methylisoindole-1,3-dione?
The canonical SMILES for 5-ethenyl-4,7-dihydroxy-2-methylisoindole-1,3-dione is C=Cc1cc(O)c2c(c1O)C(=O)N(C)C2=O.
What is the InChIKey of 5-ethenyl-4,7-dihydroxy-2-methylisoindole-1,3-dione?
The InChIKey is NUBOVPCMWDGHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4/c1-3-5-4-6(13)7-8(9(5)14)11(16)12(2)10(7)15/h3-4,13-14H,1H2,2H3.
What are the key properties of 5-ethenyl-4,7-dihydroxy-2-methylisoindole-1,3-dione?
5-ethenyl-4,7-dihydroxy-2-methylisoindole-1,3-dione has a molecular weight of 219.20 g/mol, XLogP of 0.97, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-4,7-dihydroxy-2-methylisoindole-1,3-dione is sourced from PubChem (CID 166444691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).