6,7-dimethoxy-2,9-dimethyl-4,5-dihydrobenzo[e]isoindole-1,3-diol

C16H19NO4 — CID 54034872

IUPAC6,7-dimethoxy-2,9-dimethyl-4,5-dihydrobenzo[e]isoindole-1,3-diol
SMILESCOc1cc(C)c2c(c1OC)CCc1c-2c(O)n(C)c1O
InChIInChI=1S/C16H19NO4/c1-8-7-11(20-3)14(21-4)9-5-6-10-13(12(8)9)16(19)17(2)15(10)18/h7,18-19H,5-6H2,1-4H3
InChIKeyLIFKZJJSMGUAAX-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.53
Rot. Bonds2

About 6,7-dimethoxy-2,9-dimethyl-4,5-dihydrobenzo[e]isoindole-1,3-diol

6,7-dimethoxy-2,9-dimethyl-4,5-dihydrobenzo[e]isoindole-1,3-diol (PubChem CID 54034872) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 6,7-dimethoxy-2,9-dimethyl-4,5-dihydrobenzo[e]isoindole-1,3-diol.

Molecular Properties

Compound Name6,7-dimethoxy-2,9-dimethyl-4,5-dihydrobenzo[e]isoindole-1,3-diol
PubChem CID54034872
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name6,7-dimethoxy-2,9-dimethyl-4,5-dihydrobenzo[e]isoindole-1,3-diol
SMILESCOc1cc(C)c2c(c1OC)CCc1c-2c(O)n(C)c1O
InChIInChI=1S/C16H19NO4/c1-8-7-11(20-3)14(21-4)9-5-6-10-13(12(8)9)16(19)17(2)15(10)18/h7,18-19H,5-6H2,1-4H3
InChIKeyLIFKZJJSMGUAAX-UHFFFAOYSA-N
XLogP2.53
TPSA63.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2,9-dimethyl-4,5-dihydrobenzo[e]isoindole-1,3-diol?
The IUPAC name of 6,7-dimethoxy-2,9-dimethyl-4,5-dihydrobenzo[e]isoindole-1,3-diol (CID 54034872) is 6,7-dimethoxy-2,9-dimethyl-4,5-dihydrobenzo[e]isoindole-1,3-diol.
What is the SMILES notation for 6,7-dimethoxy-2,9-dimethyl-4,5-dihydrobenzo[e]isoindole-1,3-diol?
The canonical SMILES for 6,7-dimethoxy-2,9-dimethyl-4,5-dihydrobenzo[e]isoindole-1,3-diol is COc1cc(C)c2c(c1OC)CCc1c-2c(O)n(C)c1O.
What is the InChIKey of 6,7-dimethoxy-2,9-dimethyl-4,5-dihydrobenzo[e]isoindole-1,3-diol?
The InChIKey is LIFKZJJSMGUAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-8-7-11(20-3)14(21-4)9-5-6-10-13(12(8)9)16(19)17(2)15(10)18/h7,18-19H,5-6H2,1-4H3.
What are the key properties of 6,7-dimethoxy-2,9-dimethyl-4,5-dihydrobenzo[e]isoindole-1,3-diol?
6,7-dimethoxy-2,9-dimethyl-4,5-dihydrobenzo[e]isoindole-1,3-diol has a molecular weight of 289.33 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2,9-dimethyl-4,5-dihydrobenzo[e]isoindole-1,3-diol is sourced from PubChem (CID 54034872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).