7a-methyl-1,2,3,3a-tetrahydroisoindole-1,3-diol

C9H13NO2 — CID 143352287

IUPAC7a-methyl-1,2,3,3a-tetrahydroisoindole-1,3-diol
SMILESCC12C=CC=CC1C(O)NC2O
InChIInChI=1S/C9H13NO2/c1-9-5-3-2-4-6(9)7(11)10-8(9)12/h2-8,10-12H,1H3
InChIKeyBFCATXQQDIZBFK-UHFFFAOYSA-N
MW167.21 g/mol
LogP-0.03
Rot. Bonds

About 7a-methyl-1,2,3,3a-tetrahydroisoindole-1,3-diol

7a-methyl-1,2,3,3a-tetrahydroisoindole-1,3-diol (PubChem CID 143352287) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 7a-methyl-1,2,3,3a-tetrahydroisoindole-1,3-diol.

Molecular Properties

Compound Name7a-methyl-1,2,3,3a-tetrahydroisoindole-1,3-diol
PubChem CID143352287
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name7a-methyl-1,2,3,3a-tetrahydroisoindole-1,3-diol
SMILESCC12C=CC=CC1C(O)NC2O
InChIInChI=1S/C9H13NO2/c1-9-5-3-2-4-6(9)7(11)10-8(9)12/h2-8,10-12H,1H3
InChIKeyBFCATXQQDIZBFK-UHFFFAOYSA-N
XLogP-0.03
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7a-methyl-1,2,3,3a-tetrahydroisoindole-1,3-diol?
The IUPAC name of 7a-methyl-1,2,3,3a-tetrahydroisoindole-1,3-diol (CID 143352287) is 7a-methyl-1,2,3,3a-tetrahydroisoindole-1,3-diol.
What is the SMILES notation for 7a-methyl-1,2,3,3a-tetrahydroisoindole-1,3-diol?
The canonical SMILES for 7a-methyl-1,2,3,3a-tetrahydroisoindole-1,3-diol is CC12C=CC=CC1C(O)NC2O.
What is the InChIKey of 7a-methyl-1,2,3,3a-tetrahydroisoindole-1,3-diol?
The InChIKey is BFCATXQQDIZBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-9-5-3-2-4-6(9)7(11)10-8(9)12/h2-8,10-12H,1H3.
What are the key properties of 7a-methyl-1,2,3,3a-tetrahydroisoindole-1,3-diol?
7a-methyl-1,2,3,3a-tetrahydroisoindole-1,3-diol has a molecular weight of 167.21 g/mol, XLogP of -0.03, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-methyl-1,2,3,3a-tetrahydroisoindole-1,3-diol is sourced from PubChem (CID 143352287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).