2-[[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-5-yl)amino]methylidene]propanedinitrile

C15H14N4O — CID 168544810

IUPAC2-[[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-5-yl)amino]methylidene]propanedinitrile
SMILESCC1(C)C(=O)NCc2cccc(NC=C(C#N)C#N)c21
InChIInChI=1S/C15H14N4O/c1-15(2)13-11(9-19-14(15)20)4-3-5-12(13)18-8-10(6-16)7-17/h3-5,8,18H,9H2,1-2H3,(H,19,20)
InChIKeyRHJDTHVEFHFAEB-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.94
Rot. Bonds2

About 2-[[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-5-yl)amino]methylidene]propanedinitrile

2-[[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-5-yl)amino]methylidene]propanedinitrile (PubChem CID 168544810) has the molecular formula C15H14N4O and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-5-yl)amino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-5-yl)amino]methylidene]propanedinitrile
PubChem CID168544810
Molecular FormulaC15H14N4O
Molecular Weight266.30 g/mol
Exact Mass266.12
IUPAC Name2-[[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-5-yl)amino]methylidene]propanedinitrile
SMILESCC1(C)C(=O)NCc2cccc(NC=C(C#N)C#N)c21
InChIInChI=1S/C15H14N4O/c1-15(2)13-11(9-19-14(15)20)4-3-5-12(13)18-8-10(6-16)7-17/h3-5,8,18H,9H2,1-2H3,(H,19,20)
InChIKeyRHJDTHVEFHFAEB-UHFFFAOYSA-N
XLogP1.94
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-5-yl)amino]methylidene]propanedinitrile?
The IUPAC name of 2-[[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-5-yl)amino]methylidene]propanedinitrile (CID 168544810) is 2-[[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-5-yl)amino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-5-yl)amino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-5-yl)amino]methylidene]propanedinitrile is CC1(C)C(=O)NCc2cccc(NC=C(C#N)C#N)c21.
What is the InChIKey of 2-[[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-5-yl)amino]methylidene]propanedinitrile?
The InChIKey is RHJDTHVEFHFAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O/c1-15(2)13-11(9-19-14(15)20)4-3-5-12(13)18-8-10(6-16)7-17/h3-5,8,18H,9H2,1-2H3,(H,19,20).
What are the key properties of 2-[[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-5-yl)amino]methylidene]propanedinitrile?
2-[[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-5-yl)amino]methylidene]propanedinitrile has a molecular weight of 266.30 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-5-yl)amino]methylidene]propanedinitrile is sourced from PubChem (CID 168544810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).