2-methyl-4,5,6,7-tetrahydroisoindole-1,3-diol

C9H13NO2 — CID 12842415

IUPAC2-methyl-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESCn1c(O)c2c(c1O)CCCC2
InChIInChI=1S/C9H13NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h11-12H,2-5H2,1H3
InChIKeyPRKFLSBKHLTZRL-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.32
Rot. Bonds

About 2-methyl-4,5,6,7-tetrahydroisoindole-1,3-diol

2-methyl-4,5,6,7-tetrahydroisoindole-1,3-diol (PubChem CID 12842415) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 2-methyl-4,5,6,7-tetrahydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-methyl-4,5,6,7-tetrahydroisoindole-1,3-diol
PubChem CID12842415
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name2-methyl-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESCn1c(O)c2c(c1O)CCCC2
InChIInChI=1S/C9H13NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h11-12H,2-5H2,1H3
InChIKeyPRKFLSBKHLTZRL-UHFFFAOYSA-N
XLogP1.32
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,5,6,7-tetrahydroisoindole-1,3-diol?
The IUPAC name of 2-methyl-4,5,6,7-tetrahydroisoindole-1,3-diol (CID 12842415) is 2-methyl-4,5,6,7-tetrahydroisoindole-1,3-diol.
What is the SMILES notation for 2-methyl-4,5,6,7-tetrahydroisoindole-1,3-diol?
The canonical SMILES for 2-methyl-4,5,6,7-tetrahydroisoindole-1,3-diol is Cn1c(O)c2c(c1O)CCCC2.
What is the InChIKey of 2-methyl-4,5,6,7-tetrahydroisoindole-1,3-diol?
The InChIKey is PRKFLSBKHLTZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h11-12H,2-5H2,1H3.
What are the key properties of 2-methyl-4,5,6,7-tetrahydroisoindole-1,3-diol?
2-methyl-4,5,6,7-tetrahydroisoindole-1,3-diol has a molecular weight of 167.21 g/mol, XLogP of 1.32, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,5,6,7-tetrahydroisoindole-1,3-diol is sourced from PubChem (CID 12842415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).