5,5,8a-trimethyl-6-oxo-2,3-dihydro-1H-isoquinoline-7-carbonitrile

C13H16N2O — CID 135194294

IUPAC5,5,8a-trimethyl-6-oxo-2,3-dihydro-1H-isoquinoline-7-carbonitrile
SMILESCC12C=C(C#N)C(=O)C(C)(C)C1=CCNC2
InChIInChI=1S/C13H16N2O/c1-12(2)10-4-5-15-8-13(10,3)6-9(7-14)11(12)16/h4,6,15H,5,8H2,1-3H3
InChIKeyZWLWVFCWFFNHSL-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.58
Rot. Bonds

About 5,5,8a-trimethyl-6-oxo-2,3-dihydro-1H-isoquinoline-7-carbonitrile

5,5,8a-trimethyl-6-oxo-2,3-dihydro-1H-isoquinoline-7-carbonitrile (PubChem CID 135194294) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 5,5,8a-trimethyl-6-oxo-2,3-dihydro-1H-isoquinoline-7-carbonitrile.

Molecular Properties

Compound Name5,5,8a-trimethyl-6-oxo-2,3-dihydro-1H-isoquinoline-7-carbonitrile
PubChem CID135194294
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name5,5,8a-trimethyl-6-oxo-2,3-dihydro-1H-isoquinoline-7-carbonitrile
SMILESCC12C=C(C#N)C(=O)C(C)(C)C1=CCNC2
InChIInChI=1S/C13H16N2O/c1-12(2)10-4-5-15-8-13(10,3)6-9(7-14)11(12)16/h4,6,15H,5,8H2,1-3H3
InChIKeyZWLWVFCWFFNHSL-UHFFFAOYSA-N
XLogP1.58
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(8aR)-2-(2,2-dimethylpropanoyl)-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-7-carbonitrile
CID 135187547
(8aS)-2-cyclobutyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile
CID 135187757
(8aR)-5,5-dimethyl-2-(2-methylpropyl)-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile
CID 135187807
(8aR)-2-(2-methoxyethyl)-5,5-dimethyl-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile
CID 135187861
3,3,4,5,5-pentamethyl-6-oxocyclohexene-1-carbonitrile
CID 123309217
3-(aminomethyl)-3,5,5-trimethyl-6-oxocyclohexene-1-carbonitrile
CID 162441856
(4aR,8aS)-4,4,8a-trimethyl-3,7-dioxo-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile
CID 138635101
3a-ethyl-1,1-dimethyl-6-oxo-2,3-dihydroindene-5-carbonitrile
CID 145170735
(4aR,8aR)-5,5,8a-trimethyl-1,6-dioxo-2-propan-2-yl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile
CID 135187804
(4aR,8aR)-4a,8,8-trimethyl-7-oxo-4,8a-dihydrochromene-6-carbonitrile
CID 135263667
(4aR,7R,8aS)-7-hydroxy-4,4,8a-trimethyl-3-oxo-5,6,7,8-tetrahydro-4aH-naphthalene-2-carbonitrile
CID 138660907
3-methoxy-5,5-dimethyl-3-(methylaminomethyl)-6-oxocyclohexene-1-carbonitrile
CID 162442238

Frequently Asked Questions

What is the IUPAC name of 5,5,8a-trimethyl-6-oxo-2,3-dihydro-1H-isoquinoline-7-carbonitrile?
The IUPAC name of 5,5,8a-trimethyl-6-oxo-2,3-dihydro-1H-isoquinoline-7-carbonitrile (CID 135194294) is 5,5,8a-trimethyl-6-oxo-2,3-dihydro-1H-isoquinoline-7-carbonitrile.
What is the SMILES notation for 5,5,8a-trimethyl-6-oxo-2,3-dihydro-1H-isoquinoline-7-carbonitrile?
The canonical SMILES for 5,5,8a-trimethyl-6-oxo-2,3-dihydro-1H-isoquinoline-7-carbonitrile is CC12C=C(C#N)C(=O)C(C)(C)C1=CCNC2.
What is the InChIKey of 5,5,8a-trimethyl-6-oxo-2,3-dihydro-1H-isoquinoline-7-carbonitrile?
The InChIKey is ZWLWVFCWFFNHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-12(2)10-4-5-15-8-13(10,3)6-9(7-14)11(12)16/h4,6,15H,5,8H2,1-3H3.
What are the key properties of 5,5,8a-trimethyl-6-oxo-2,3-dihydro-1H-isoquinoline-7-carbonitrile?
5,5,8a-trimethyl-6-oxo-2,3-dihydro-1H-isoquinoline-7-carbonitrile has a molecular weight of 216.28 g/mol, XLogP of 1.58, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,8a-trimethyl-6-oxo-2,3-dihydro-1H-isoquinoline-7-carbonitrile is sourced from PubChem (CID 135194294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).