5,5-dimethyl-6-oxo-1,2,3,4,4a,8a-hexahydroisoquinoline-7-carbonitrile

C12H16N2O — CID 142398021

IUPAC5,5-dimethyl-6-oxo-1,2,3,4,4a,8a-hexahydroisoquinoline-7-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=CC2CNCCC21
InChIInChI=1S/C12H16N2O/c1-12(2)10-3-4-14-7-9(10)5-8(6-13)11(12)15/h5,9-10,14H,3-4,7H2,1-2H3
InChIKeyYNFPGZFUTFGVGS-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.27
Rot. Bonds

About 5,5-dimethyl-6-oxo-1,2,3,4,4a,8a-hexahydroisoquinoline-7-carbonitrile

5,5-dimethyl-6-oxo-1,2,3,4,4a,8a-hexahydroisoquinoline-7-carbonitrile (PubChem CID 142398021) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 5,5-dimethyl-6-oxo-1,2,3,4,4a,8a-hexahydroisoquinoline-7-carbonitrile.

Molecular Properties

Compound Name5,5-dimethyl-6-oxo-1,2,3,4,4a,8a-hexahydroisoquinoline-7-carbonitrile
PubChem CID142398021
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name5,5-dimethyl-6-oxo-1,2,3,4,4a,8a-hexahydroisoquinoline-7-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=CC2CNCCC21
InChIInChI=1S/C12H16N2O/c1-12(2)10-3-4-14-7-9(10)5-8(6-13)11(12)15/h5,9-10,14H,3-4,7H2,1-2H3
InChIKeyYNFPGZFUTFGVGS-UHFFFAOYSA-N
XLogP1.27
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5,5-dimethyl-6-oxo-1,2,3,4,4a,8a-hexahydroisoquinoline-7-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

(4aS,8aR)-2-(2-fluoroethyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187208
(4aS,8aR)-2-(2,2-difluoroethyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187593
(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187610
(4aR,8aS)-2-(2,2-difluoroethyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187883
(4aR,8aS)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187962
2-(2,2-Difluoroethyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135194709
(4aS,8aR)-2-(2-fluoroethyl)-5,5-dimethyl-6-oxo-8a-pentan-3-yl-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 142398059
(8aS)-2-(2,2-difluoroethyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 166723293
2-(2,2-Difluoroethyl)-4a,5,5-trimethyl-6-oxo-1,3,4,8a-tetrahydroisoquinoline-7-carbonitrile
CID 142398041
(4aS,8aR)-2-(2,2-difluoroethyl)-4a,5,5,8a-tetramethyl-6-oxo-3,4-dihydro-1H-isoquinoline-7-carbonitrile
CID 147906104
(8aS)-2-(2,2-difluoroethyl)-8a-ethyl-6-oxo-3,4,4a,5-tetrahydro-1H-isoquinoline-7-carbonitrile
CID 162608458
(4aS,8aR)-5,5,8a-trimethyl-2-(2-methylpropanoyl)-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187272

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-6-oxo-1,2,3,4,4a,8a-hexahydroisoquinoline-7-carbonitrile?
The IUPAC name of 5,5-dimethyl-6-oxo-1,2,3,4,4a,8a-hexahydroisoquinoline-7-carbonitrile (CID 142398021) is 5,5-dimethyl-6-oxo-1,2,3,4,4a,8a-hexahydroisoquinoline-7-carbonitrile.
What is the SMILES notation for 5,5-dimethyl-6-oxo-1,2,3,4,4a,8a-hexahydroisoquinoline-7-carbonitrile?
The canonical SMILES for 5,5-dimethyl-6-oxo-1,2,3,4,4a,8a-hexahydroisoquinoline-7-carbonitrile is CC1(C)C(=O)C(C#N)=CC2CNCCC21.
What is the InChIKey of 5,5-dimethyl-6-oxo-1,2,3,4,4a,8a-hexahydroisoquinoline-7-carbonitrile?
The InChIKey is YNFPGZFUTFGVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-12(2)10-3-4-14-7-9(10)5-8(6-13)11(12)15/h5,9-10,14H,3-4,7H2,1-2H3.
What are the key properties of 5,5-dimethyl-6-oxo-1,2,3,4,4a,8a-hexahydroisoquinoline-7-carbonitrile?
5,5-dimethyl-6-oxo-1,2,3,4,4a,8a-hexahydroisoquinoline-7-carbonitrile has a molecular weight of 204.27 g/mol, XLogP of 1.27, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-6-oxo-1,2,3,4,4a,8a-hexahydroisoquinoline-7-carbonitrile is sourced from PubChem (CID 142398021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).