6-(5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile

C18H17F3N2O5 — CID 70012975

IUPAC6-(5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile
SMILESCC12OC(C)(C(O)C1O)C1C(=O)N(C3(C(F)(F)F)C=CC=CC3C#N)C(=O)C12
InChIInChI=1S/C18H17F3N2O5/c1-15-9-10(16(2,28-15)12(25)11(15)24)14(27)23(13(9)26)17(18(19,20)21)6-4-3-5-8(17)7-22/h3-6,8-12,24-25H,1-2H3
InChIKeyQCXVSVOSPUWYBG-UHFFFAOYSA-N
MW398.34 g/mol
LogP0.44
Rot. Bonds1

About 6-(5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile

6-(5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile (PubChem CID 70012975) has the molecular formula C18H17F3N2O5 and a molecular weight of 398.34 g/mol. Its IUPAC name is 6-(5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name6-(5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile
PubChem CID70012975
Molecular FormulaC18H17F3N2O5
Molecular Weight398.34 g/mol
Exact Mass398.11
IUPAC Name6-(5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile
SMILESCC12OC(C)(C(O)C1O)C1C(=O)N(C3(C(F)(F)F)C=CC=CC3C#N)C(=O)C12
InChIInChI=1S/C18H17F3N2O5/c1-15-9-10(16(2,28-15)12(25)11(15)24)14(27)23(13(9)26)17(18(19,20)21)6-4-3-5-8(17)7-22/h3-6,8-12,24-25H,1-2H3
InChIKeyQCXVSVOSPUWYBG-UHFFFAOYSA-N
XLogP0.44
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6-(5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 6-(5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile (CID 70012975) is 6-(5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 6-(5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 6-(5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile is CC12OC(C)(C(O)C1O)C1C(=O)N(C3(C(F)(F)F)C=CC=CC3C#N)C(=O)C12.
What is the InChIKey of 6-(5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is QCXVSVOSPUWYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O5/c1-15-9-10(16(2,28-15)12(25)11(15)24)14(27)23(13(9)26)17(18(19,20)21)6-4-3-5-8(17)7-22/h3-6,8-12,24-25H,1-2H3.
What are the key properties of 6-(5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile?
6-(5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 398.34 g/mol, XLogP of 0.44, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 70012975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).