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

C15H18N2O2 — CID 142397835

IUPAC2-cyclobutyl-5-methyl-1,6-dioxo-4,4a,5,8a-tetrahydro-3H-isoquinoline-7-carbonitrile
SMILESCC1C(=O)C(C#N)=CC2C(=O)N(C3CCC3)CCC12
InChIInChI=1S/C15H18N2O2/c1-9-12-5-6-17(11-3-2-4-11)15(19)13(12)7-10(8-16)14(9)18/h7,9,11-13H,2-6H2,1H3
InChIKeyGQINDSLOVYHPJG-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.67
Rot. Bonds1

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

2-cyclobutyl-5-methyl-1,6-dioxo-4,4a,5,8a-tetrahydro-3H-isoquinoline-7-carbonitrile (PubChem CID 142397835) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-cyclobutyl-5-methyl-1,6-dioxo-4,4a,5,8a-tetrahydro-3H-isoquinoline-7-carbonitrile.

Molecular Properties

Compound Name2-cyclobutyl-5-methyl-1,6-dioxo-4,4a,5,8a-tetrahydro-3H-isoquinoline-7-carbonitrile
PubChem CID142397835
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name2-cyclobutyl-5-methyl-1,6-dioxo-4,4a,5,8a-tetrahydro-3H-isoquinoline-7-carbonitrile
SMILESCC1C(=O)C(C#N)=CC2C(=O)N(C3CCC3)CCC12
InChIInChI=1S/C15H18N2O2/c1-9-12-5-6-17(11-3-2-4-11)15(19)13(12)7-10(8-16)14(9)18/h7,9,11-13H,2-6H2,1H3
InChIKeyGQINDSLOVYHPJG-UHFFFAOYSA-N
XLogP1.67
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-5-methyl-1,6-dioxo-4,4a,5,8a-tetrahydro-3H-isoquinoline-7-carbonitrile?
The IUPAC name of 2-cyclobutyl-5-methyl-1,6-dioxo-4,4a,5,8a-tetrahydro-3H-isoquinoline-7-carbonitrile (CID 142397835) is 2-cyclobutyl-5-methyl-1,6-dioxo-4,4a,5,8a-tetrahydro-3H-isoquinoline-7-carbonitrile.
What is the SMILES notation for 2-cyclobutyl-5-methyl-1,6-dioxo-4,4a,5,8a-tetrahydro-3H-isoquinoline-7-carbonitrile?
The canonical SMILES for 2-cyclobutyl-5-methyl-1,6-dioxo-4,4a,5,8a-tetrahydro-3H-isoquinoline-7-carbonitrile is CC1C(=O)C(C#N)=CC2C(=O)N(C3CCC3)CCC12.
What is the InChIKey of 2-cyclobutyl-5-methyl-1,6-dioxo-4,4a,5,8a-tetrahydro-3H-isoquinoline-7-carbonitrile?
The InChIKey is GQINDSLOVYHPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-9-12-5-6-17(11-3-2-4-11)15(19)13(12)7-10(8-16)14(9)18/h7,9,11-13H,2-6H2,1H3.
What are the key properties of 2-cyclobutyl-5-methyl-1,6-dioxo-4,4a,5,8a-tetrahydro-3H-isoquinoline-7-carbonitrile?
2-cyclobutyl-5-methyl-1,6-dioxo-4,4a,5,8a-tetrahydro-3H-isoquinoline-7-carbonitrile has a molecular weight of 258.32 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-5-methyl-1,6-dioxo-4,4a,5,8a-tetrahydro-3H-isoquinoline-7-carbonitrile is sourced from PubChem (CID 142397835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).