1,3-dihydroxy-5-methyl-4,5,6,7-tetrahydroisoindole-2-carbonitrile

C10H12N2O2 — CID 54410659

IUPAC1,3-dihydroxy-5-methyl-4,5,6,7-tetrahydroisoindole-2-carbonitrile
SMILESCC1CCc2c(c(O)n(C#N)c2O)C1
InChIInChI=1S/C10H12N2O2/c1-6-2-3-7-8(4-6)10(14)12(5-11)9(7)13/h6,13-14H,2-4H2,1H3
InChIKeyVTWRZSOTVACXSE-UHFFFAOYSA-N
MW192.22 g/mol
LogP1.35
Rot. Bonds

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

1,3-dihydroxy-5-methyl-4,5,6,7-tetrahydroisoindole-2-carbonitrile (PubChem CID 54410659) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is 1,3-dihydroxy-5-methyl-4,5,6,7-tetrahydroisoindole-2-carbonitrile.

Molecular Properties

Compound Name1,3-dihydroxy-5-methyl-4,5,6,7-tetrahydroisoindole-2-carbonitrile
PubChem CID54410659
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Name1,3-dihydroxy-5-methyl-4,5,6,7-tetrahydroisoindole-2-carbonitrile
SMILESCC1CCc2c(c(O)n(C#N)c2O)C1
InChIInChI=1S/C10H12N2O2/c1-6-2-3-7-8(4-6)10(14)12(5-11)9(7)13/h6,13-14H,2-4H2,1H3
InChIKeyVTWRZSOTVACXSE-UHFFFAOYSA-N
XLogP1.35
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4,5,6,7-tetrahydro-2H-isoindole-1,3-diol
CID 53631539
1-Methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
CID 53724739
4-Azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
CID 54009209
8-Methyl-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
CID 90872933
2-Methyl-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 12842415
2-Ethyl-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53685548
2-(4-Bromobutyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53721158
4-Azatricyclo[5.4.2.02,6]trideca-2,5-diene-3,5-diol
CID 53723503
2-(2-Hydroxyethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53743516
2-Ethenoxy-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53767692
2-(2-Sulfanylethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53803150
2-Ethoxy-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53811208

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxy-5-methyl-4,5,6,7-tetrahydroisoindole-2-carbonitrile?
The IUPAC name of 1,3-dihydroxy-5-methyl-4,5,6,7-tetrahydroisoindole-2-carbonitrile (CID 54410659) is 1,3-dihydroxy-5-methyl-4,5,6,7-tetrahydroisoindole-2-carbonitrile.
What is the SMILES notation for 1,3-dihydroxy-5-methyl-4,5,6,7-tetrahydroisoindole-2-carbonitrile?
The canonical SMILES for 1,3-dihydroxy-5-methyl-4,5,6,7-tetrahydroisoindole-2-carbonitrile is CC1CCc2c(c(O)n(C#N)c2O)C1.
What is the InChIKey of 1,3-dihydroxy-5-methyl-4,5,6,7-tetrahydroisoindole-2-carbonitrile?
The InChIKey is VTWRZSOTVACXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2/c1-6-2-3-7-8(4-6)10(14)12(5-11)9(7)13/h6,13-14H,2-4H2,1H3.
What are the key properties of 1,3-dihydroxy-5-methyl-4,5,6,7-tetrahydroisoindole-2-carbonitrile?
1,3-dihydroxy-5-methyl-4,5,6,7-tetrahydroisoindole-2-carbonitrile has a molecular weight of 192.22 g/mol, XLogP of 1.35, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxy-5-methyl-4,5,6,7-tetrahydroisoindole-2-carbonitrile is sourced from PubChem (CID 54410659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).