2-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-6-yl)hydrazinylidene]propanedinitrile

C14H13N5O — CID 169341138

IUPAC2-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-6-yl)hydrazinylidene]propanedinitrile
SMILESCC1(C)C(=O)NCc2ccc(NN=C(C#N)C#N)cc21
InChIInChI=1S/C14H13N5O/c1-14(2)12-5-10(18-19-11(6-15)7-16)4-3-9(12)8-17-13(14)20/h3-5,18H,8H2,1-2H3,(H,17,20)
InChIKeyGXTFBZVICVFPFG-UHFFFAOYSA-N
MW267.29 g/mol
LogP1.41
Rot. Bonds2

About 2-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-6-yl)hydrazinylidene]propanedinitrile

2-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-6-yl)hydrazinylidene]propanedinitrile (PubChem CID 169341138) has the molecular formula C14H13N5O and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-6-yl)hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-6-yl)hydrazinylidene]propanedinitrile
PubChem CID169341138
Molecular FormulaC14H13N5O
Molecular Weight267.29 g/mol
Exact Mass267.11
IUPAC Name2-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-6-yl)hydrazinylidene]propanedinitrile
SMILESCC1(C)C(=O)NCc2ccc(NN=C(C#N)C#N)cc21
InChIInChI=1S/C14H13N5O/c1-14(2)12-5-10(18-19-11(6-15)7-16)4-3-9(12)8-17-13(14)20/h3-5,18H,8H2,1-2H3,(H,17,20)
InChIKeyGXTFBZVICVFPFG-UHFFFAOYSA-N
XLogP1.41
TPSA101.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)hydrazinylidene]propanedinitrile
CID 169340026
2-[(4,4-dimethyl-2-oxo-1,3-dihydroquinazolin-6-yl)hydrazinylidene]propanedinitrile
CID 169341140
2-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)amino]ethene-1,1,2-tricarbonitrile
CID 168608810
6-[(3-chloro-2-hydroxypropyl)amino]-4,4-dimethyl-1,2-dihydroisoquinolin-3-one
CID 168640091
2-[(1,3,3-trimethyl-2H-indol-5-yl)hydrazinylidene]propanedinitrile
CID 169341151
2-[(2-oxo-1H-quinolin-7-yl)hydrazinylidene]propanedinitrile
CID 169340145
N-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-6-yl)-4-methylbenzenesulfonamide
CID 169372782
N-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]methanesulfonamide
CID 169337738
(1Z)-2-amino-N-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)amino]-2-iminoethanimidoyl cyanide
CID 172977887
2-[(1-acetyl-2,3-dihydroindol-6-yl)hydrazinylidene]propanedinitrile
CID 169337871
2-[[4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]phenyl]hydrazinylidene]propanedinitrile
CID 169339198
2-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)hydrazinylidene]propanedinitrile
CID 169339249

Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-6-yl)hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-6-yl)hydrazinylidene]propanedinitrile (CID 169341138) is 2-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-6-yl)hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-6-yl)hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-6-yl)hydrazinylidene]propanedinitrile is CC1(C)C(=O)NCc2ccc(NN=C(C#N)C#N)cc21.
What is the InChIKey of 2-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-6-yl)hydrazinylidene]propanedinitrile?
The InChIKey is GXTFBZVICVFPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O/c1-14(2)12-5-10(18-19-11(6-15)7-16)4-3-9(12)8-17-13(14)20/h3-5,18H,8H2,1-2H3,(H,17,20).
What are the key properties of 2-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-6-yl)hydrazinylidene]propanedinitrile?
2-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-6-yl)hydrazinylidene]propanedinitrile has a molecular weight of 267.29 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-6-yl)hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169341138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).