5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile

C13H18N2O — CID 142397871

IUPAC5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile
SMILESCC12C=C(C#N)C(=O)C(C)(C)C1CCNC2
InChIInChI=1S/C13H18N2O/c1-12(2)10-4-5-15-8-13(10,3)6-9(7-14)11(12)16/h6,10,15H,4-5,8H2,1-3H3
InChIKeyPATJZLOMDYCPAC-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.66
Rot. Bonds

About 5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile

5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile (PubChem CID 142397871) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile.

Molecular Properties

Compound Name5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile
PubChem CID142397871
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile
SMILESCC12C=C(C#N)C(=O)C(C)(C)C1CCNC2
InChIInChI=1S/C13H18N2O/c1-12(2)10-4-5-15-8-13(10,3)6-9(7-14)11(12)16/h6,10,15H,4-5,8H2,1-3H3
InChIKeyPATJZLOMDYCPAC-UHFFFAOYSA-N
XLogP1.66
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile?
The IUPAC name of 5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile (CID 142397871) is 5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile.
What is the SMILES notation for 5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile?
The canonical SMILES for 5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile is CC12C=C(C#N)C(=O)C(C)(C)C1CCNC2.
What is the InChIKey of 5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile?
The InChIKey is PATJZLOMDYCPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-12(2)10-4-5-15-8-13(10,3)6-9(7-14)11(12)16/h6,10,15H,4-5,8H2,1-3H3.
What are the key properties of 5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile?
5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile has a molecular weight of 218.30 g/mol, XLogP of 1.66, 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-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile is sourced from PubChem (CID 142397871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).