(5E)-5-(dimethylaminomethylidene)-3-oxo-2,6,7,8-tetrahydroisoquinoline-4-carbonitrile

C13H15N3O — CID 3075786

IUPAC(5E)-5-(dimethylaminomethylidene)-3-oxo-2,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCN(C)/C=C1\CCCc2c[nH]c(=O)c(C#N)c21
InChIInChI=1S/C13H15N3O/c1-16(2)8-10-5-3-4-9-7-15-13(17)11(6-14)12(9)10/h7-8H,3-5H2,1-2H3,(H,15,17)/b10-8+
InChIKeyUIVGLQPOHJDDIF-CSKARUKUSA-N
MW229.28 g/mol
LogP1.49
Rot. Bonds1

About (5E)-5-(dimethylaminomethylidene)-3-oxo-2,6,7,8-tetrahydroisoquinoline-4-carbonitrile

(5E)-5-(dimethylaminomethylidene)-3-oxo-2,6,7,8-tetrahydroisoquinoline-4-carbonitrile (PubChem CID 3075786) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is (5E)-5-(dimethylaminomethylidene)-3-oxo-2,6,7,8-tetrahydroisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name(5E)-5-(dimethylaminomethylidene)-3-oxo-2,6,7,8-tetrahydroisoquinoline-4-carbonitrile
PubChem CID3075786
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name(5E)-5-(dimethylaminomethylidene)-3-oxo-2,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCN(C)/C=C1\CCCc2c[nH]c(=O)c(C#N)c21
InChIInChI=1S/C13H15N3O/c1-16(2)8-10-5-3-4-9-7-15-13(17)11(6-14)12(9)10/h7-8H,3-5H2,1-2H3,(H,15,17)/b10-8+
InChIKeyUIVGLQPOHJDDIF-CSKARUKUSA-N
XLogP1.49
TPSA59.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-(dimethylaminomethylidene)-3-oxo-2,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The IUPAC name of (5E)-5-(dimethylaminomethylidene)-3-oxo-2,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CID 3075786) is (5E)-5-(dimethylaminomethylidene)-3-oxo-2,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
What is the SMILES notation for (5E)-5-(dimethylaminomethylidene)-3-oxo-2,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The canonical SMILES for (5E)-5-(dimethylaminomethylidene)-3-oxo-2,6,7,8-tetrahydroisoquinoline-4-carbonitrile is CN(C)/C=C1\CCCc2c[nH]c(=O)c(C#N)c21.
What is the InChIKey of (5E)-5-(dimethylaminomethylidene)-3-oxo-2,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The InChIKey is UIVGLQPOHJDDIF-CSKARUKUSA-N. The full InChI is InChI=1S/C13H15N3O/c1-16(2)8-10-5-3-4-9-7-15-13(17)11(6-14)12(9)10/h7-8H,3-5H2,1-2H3,(H,15,17)/b10-8+.
What are the key properties of (5E)-5-(dimethylaminomethylidene)-3-oxo-2,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
(5E)-5-(dimethylaminomethylidene)-3-oxo-2,6,7,8-tetrahydroisoquinoline-4-carbonitrile has a molecular weight of 229.28 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(dimethylaminomethylidene)-3-oxo-2,6,7,8-tetrahydroisoquinoline-4-carbonitrile is sourced from PubChem (CID 3075786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).