2-methoxy-4,5-dihydroisoindole-1,3-diol

C9H11NO3 — CID 54566838

IUPAC2-methoxy-4,5-dihydroisoindole-1,3-diol
SMILESCOn1c(O)c2c(c1O)CCC=C2
InChIInChI=1S/C9H11NO3/c1-13-10-8(11)6-4-2-3-5-7(6)9(10)12/h2,4,11-12H,3,5H2,1H3
InChIKeyZUKUDPMGMKRIGB-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.92
Rot. Bonds1

About 2-methoxy-4,5-dihydroisoindole-1,3-diol

2-methoxy-4,5-dihydroisoindole-1,3-diol (PubChem CID 54566838) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 2-methoxy-4,5-dihydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-methoxy-4,5-dihydroisoindole-1,3-diol
PubChem CID54566838
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name2-methoxy-4,5-dihydroisoindole-1,3-diol
SMILESCOn1c(O)c2c(c1O)CCC=C2
InChIInChI=1S/C9H11NO3/c1-13-10-8(11)6-4-2-3-5-7(6)9(10)12/h2,4,11-12H,3,5H2,1H3
InChIKeyZUKUDPMGMKRIGB-UHFFFAOYSA-N
XLogP0.92
TPSA54.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)oxy-ethoxymethanethione
CID 90741488
2-phenyl-4,5-dihydroisoindole-1,3-diol
CID 54021150
1-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)propan-2-yl 2-methylprop-2-enoate
CID 91188259
2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4,5-dihydroisoindole-1,3-diol
CID 123711844
4-chloro-7,8-dihydronaphthalen-1-ol
CID 138749522
4-methyl-7,8-dihydronaphthalen-2-ol
CID 177036097
(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)methyl (1R)-3-(2-fluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 90955466
2-methyl-6H-cyclopenta[c]pyrrole-1,3-diol
CID 91438460
2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]-4,5-dihydroisoindole-1,3-diol
CID 54341419
2,4-dimethyl-5,6-dihydroquinolin-3-ol
CID 123660793
4-methoxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 91247246
4-methoxy-5,6-dihydronaphthalene-1-carbaldehyde
CID 163784821

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4,5-dihydroisoindole-1,3-diol?
The IUPAC name of 2-methoxy-4,5-dihydroisoindole-1,3-diol (CID 54566838) is 2-methoxy-4,5-dihydroisoindole-1,3-diol.
What is the SMILES notation for 2-methoxy-4,5-dihydroisoindole-1,3-diol?
The canonical SMILES for 2-methoxy-4,5-dihydroisoindole-1,3-diol is COn1c(O)c2c(c1O)CCC=C2.
What is the InChIKey of 2-methoxy-4,5-dihydroisoindole-1,3-diol?
The InChIKey is ZUKUDPMGMKRIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-13-10-8(11)6-4-2-3-5-7(6)9(10)12/h2,4,11-12H,3,5H2,1H3.
What are the key properties of 2-methoxy-4,5-dihydroisoindole-1,3-diol?
2-methoxy-4,5-dihydroisoindole-1,3-diol has a molecular weight of 181.19 g/mol, XLogP of 0.92, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4,5-dihydroisoindole-1,3-diol is sourced from PubChem (CID 54566838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).