5-hydroxy-3-methyl-2H-benzo[f]isoindole-4,9-dione

C13H9NO3 — CID 102195329

IUPAC5-hydroxy-3-methyl-2H-benzo[f]isoindole-4,9-dione
SMILESCc1[nH]cc2c1C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C13H9NO3/c1-6-10-8(5-14-6)12(16)7-3-2-4-9(15)11(7)13(10)17/h2-5,14-15H,1H3
InChIKeyDSFIBNHFOHLONI-UHFFFAOYSA-N
MW227.22 g/mol
LogP1.80
Rot. Bonds

About 5-hydroxy-3-methyl-2H-benzo[f]isoindole-4,9-dione

5-hydroxy-3-methyl-2H-benzo[f]isoindole-4,9-dione (PubChem CID 102195329) has the molecular formula C13H9NO3 and a molecular weight of 227.22 g/mol. Its IUPAC name is 5-hydroxy-3-methyl-2H-benzo[f]isoindole-4,9-dione.

Molecular Properties

Compound Name5-hydroxy-3-methyl-2H-benzo[f]isoindole-4,9-dione
PubChem CID102195329
Molecular FormulaC13H9NO3
Molecular Weight227.22 g/mol
Exact Mass227.06
IUPAC Name5-hydroxy-3-methyl-2H-benzo[f]isoindole-4,9-dione
SMILESCc1[nH]cc2c1C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C13H9NO3/c1-6-10-8(5-14-6)12(16)7-3-2-4-9(15)11(7)13(10)17/h2-5,14-15H,1H3
InChIKeyDSFIBNHFOHLONI-UHFFFAOYSA-N
XLogP1.80
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-5-methylanthracene-9,10-dione
CID 10490094
1,3,4,5-tetrahydroxy-2-methylanthracene-9,10-dione
CID 71325692
CID 158452185
CID 158452185
1-hydroxy-8-nitrosoanthracene-9,10-dione
CID 118601713
1,4,5-trihydroxy-2-methylanthracene-9,10-dione
CID 10151
1,8-dihydroxyanthracene-9,10-dione;1H-imidazole
CID 174718277
2-ethyl-1,8-dihydroxy-3-methylanthracene-9,10-dione
CID 22833213
2-bromo-11-hydroxybenzo[a]anthracene-7,12-dione
CID 57343643
1-chloro-5-hydroxyanthracene-9,10-dione
CID 12631756
4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
CID 159899695
(8-hydroxy-9,10-dioxoanthracen-1-yl) hydrogen sulfate
CID 54412600
1,8-dihydroxy-3-(2-hydroxyethylamino)-2-methylanthracene-9,10-dione
CID 70354783

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-methyl-2H-benzo[f]isoindole-4,9-dione?
The IUPAC name of 5-hydroxy-3-methyl-2H-benzo[f]isoindole-4,9-dione (CID 102195329) is 5-hydroxy-3-methyl-2H-benzo[f]isoindole-4,9-dione.
What is the SMILES notation for 5-hydroxy-3-methyl-2H-benzo[f]isoindole-4,9-dione?
The canonical SMILES for 5-hydroxy-3-methyl-2H-benzo[f]isoindole-4,9-dione is Cc1[nH]cc2c1C(=O)c1c(O)cccc1C2=O.
What is the InChIKey of 5-hydroxy-3-methyl-2H-benzo[f]isoindole-4,9-dione?
The InChIKey is DSFIBNHFOHLONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3/c1-6-10-8(5-14-6)12(16)7-3-2-4-9(15)11(7)13(10)17/h2-5,14-15H,1H3.
What are the key properties of 5-hydroxy-3-methyl-2H-benzo[f]isoindole-4,9-dione?
5-hydroxy-3-methyl-2H-benzo[f]isoindole-4,9-dione has a molecular weight of 227.22 g/mol, XLogP of 1.80, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-methyl-2H-benzo[f]isoindole-4,9-dione is sourced from PubChem (CID 102195329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).