2,5,5,8a-tetramethyl-3,6-dioxo-4,4a,7,8-tetrahydro-1H-isoquinoline-7-carbonitrile

C14H20N2O2 — CID 135194852

IUPAC2,5,5,8a-tetramethyl-3,6-dioxo-4,4a,7,8-tetrahydro-1H-isoquinoline-7-carbonitrile
SMILESCN1CC2(C)CC(C#N)C(=O)C(C)(C)C2CC1=O
InChIInChI=1S/C14H20N2O2/c1-13(2)10-5-11(17)16(4)8-14(10,3)6-9(7-15)12(13)18/h9-10H,5-6,8H2,1-4H3
InChIKeyACDXXKNCWIVPFJ-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.61
Rot. Bonds

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

2,5,5,8a-tetramethyl-3,6-dioxo-4,4a,7,8-tetrahydro-1H-isoquinoline-7-carbonitrile (PubChem CID 135194852) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2,5,5,8a-tetramethyl-3,6-dioxo-4,4a,7,8-tetrahydro-1H-isoquinoline-7-carbonitrile.

Molecular Properties

Compound Name2,5,5,8a-tetramethyl-3,6-dioxo-4,4a,7,8-tetrahydro-1H-isoquinoline-7-carbonitrile
PubChem CID135194852
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name2,5,5,8a-tetramethyl-3,6-dioxo-4,4a,7,8-tetrahydro-1H-isoquinoline-7-carbonitrile
SMILESCN1CC2(C)CC(C#N)C(=O)C(C)(C)C2CC1=O
InChIInChI=1S/C14H20N2O2/c1-13(2)10-5-11(17)16(4)8-14(10,3)6-9(7-15)12(13)18/h9-10H,5-6,8H2,1-4H3
InChIKeyACDXXKNCWIVPFJ-UHFFFAOYSA-N
XLogP1.61
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5,5,8a-tetramethyl-3,6-dioxo-4,4a,7,8-tetrahydro-1H-isoquinoline-7-carbonitrile?
The IUPAC name of 2,5,5,8a-tetramethyl-3,6-dioxo-4,4a,7,8-tetrahydro-1H-isoquinoline-7-carbonitrile (CID 135194852) is 2,5,5,8a-tetramethyl-3,6-dioxo-4,4a,7,8-tetrahydro-1H-isoquinoline-7-carbonitrile.
What is the SMILES notation for 2,5,5,8a-tetramethyl-3,6-dioxo-4,4a,7,8-tetrahydro-1H-isoquinoline-7-carbonitrile?
The canonical SMILES for 2,5,5,8a-tetramethyl-3,6-dioxo-4,4a,7,8-tetrahydro-1H-isoquinoline-7-carbonitrile is CN1CC2(C)CC(C#N)C(=O)C(C)(C)C2CC1=O.
What is the InChIKey of 2,5,5,8a-tetramethyl-3,6-dioxo-4,4a,7,8-tetrahydro-1H-isoquinoline-7-carbonitrile?
The InChIKey is ACDXXKNCWIVPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-13(2)10-5-11(17)16(4)8-14(10,3)6-9(7-15)12(13)18/h9-10H,5-6,8H2,1-4H3.
What are the key properties of 2,5,5,8a-tetramethyl-3,6-dioxo-4,4a,7,8-tetrahydro-1H-isoquinoline-7-carbonitrile?
2,5,5,8a-tetramethyl-3,6-dioxo-4,4a,7,8-tetrahydro-1H-isoquinoline-7-carbonitrile has a molecular weight of 248.33 g/mol, XLogP of 1.61, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5,8a-tetramethyl-3,6-dioxo-4,4a,7,8-tetrahydro-1H-isoquinoline-7-carbonitrile is sourced from PubChem (CID 135194852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).