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

C13H16N2O — CID 135194623

IUPAC(8aS)-5,5,8a-trimethyl-6-oxo-2,3-dihydro-1H-isoquinoline-7-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)CNCC=C12
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/t13-/m1/s1
InChIKeyZWLWVFCWFFNHSL-CYBMUJFWSA-N
MW216.28 g/mol
LogP1.58
Rot. Bonds

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

(8aS)-5,5,8a-trimethyl-6-oxo-2,3-dihydro-1H-isoquinoline-7-carbonitrile (PubChem CID 135194623) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is (8aS)-5,5,8a-trimethyl-6-oxo-2,3-dihydro-1H-isoquinoline-7-carbonitrile.

Molecular Properties

Compound Name(8aS)-5,5,8a-trimethyl-6-oxo-2,3-dihydro-1H-isoquinoline-7-carbonitrile
PubChem CID135194623
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name(8aS)-5,5,8a-trimethyl-6-oxo-2,3-dihydro-1H-isoquinoline-7-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)CNCC=C12
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/t13-/m1/s1
InChIKeyZWLWVFCWFFNHSL-CYBMUJFWSA-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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Frequently Asked Questions

What is the IUPAC name of (8aS)-5,5,8a-trimethyl-6-oxo-2,3-dihydro-1H-isoquinoline-7-carbonitrile?
The IUPAC name of (8aS)-5,5,8a-trimethyl-6-oxo-2,3-dihydro-1H-isoquinoline-7-carbonitrile (CID 135194623) is (8aS)-5,5,8a-trimethyl-6-oxo-2,3-dihydro-1H-isoquinoline-7-carbonitrile.
What is the SMILES notation for (8aS)-5,5,8a-trimethyl-6-oxo-2,3-dihydro-1H-isoquinoline-7-carbonitrile?
The canonical SMILES for (8aS)-5,5,8a-trimethyl-6-oxo-2,3-dihydro-1H-isoquinoline-7-carbonitrile is CC1(C)C(=O)C(C#N)=C[C@]2(C)CNCC=C12.
What is the InChIKey of (8aS)-5,5,8a-trimethyl-6-oxo-2,3-dihydro-1H-isoquinoline-7-carbonitrile?
The InChIKey is ZWLWVFCWFFNHSL-CYBMUJFWSA-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/t13-/m1/s1.
What are the key properties of (8aS)-5,5,8a-trimethyl-6-oxo-2,3-dihydro-1H-isoquinoline-7-carbonitrile?
(8aS)-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 (8aS)-5,5,8a-trimethyl-6-oxo-2,3-dihydro-1H-isoquinoline-7-carbonitrile is sourced from PubChem (CID 135194623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).