2-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)hydrazinylidene]propanedinitrile

C14H13N5O — CID 169340026

IUPAC2-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)hydrazinylidene]propanedinitrile
SMILESCC1(C)C(=O)NCc2cc(NN=C(C#N)C#N)ccc21
InChIInChI=1S/C14H13N5O/c1-14(2)12-4-3-10(18-19-11(6-15)7-16)5-9(12)8-17-13(14)20/h3-5,18H,8H2,1-2H3,(H,17,20)
InChIKeyPGZNRBFYELYLQO-UHFFFAOYSA-N
MW267.29 g/mol
LogP1.41
Rot. Bonds2

About 2-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)hydrazinylidene]propanedinitrile

2-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)hydrazinylidene]propanedinitrile (PubChem CID 169340026) 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-7-yl)hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)hydrazinylidene]propanedinitrile
PubChem CID169340026
Molecular FormulaC14H13N5O
Molecular Weight267.29 g/mol
Exact Mass267.11
IUPAC Name2-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)hydrazinylidene]propanedinitrile
SMILESCC1(C)C(=O)NCc2cc(NN=C(C#N)C#N)ccc21
InChIInChI=1S/C14H13N5O/c1-14(2)12-4-3-10(18-19-11(6-15)7-16)5-9(12)8-17-13(14)20/h3-5,18H,8H2,1-2H3,(H,17,20)
InChIKeyPGZNRBFYELYLQO-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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Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)hydrazinylidene]propanedinitrile (CID 169340026) is 2-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)hydrazinylidene]propanedinitrile is CC1(C)C(=O)NCc2cc(NN=C(C#N)C#N)ccc21.
What is the InChIKey of 2-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)hydrazinylidene]propanedinitrile?
The InChIKey is PGZNRBFYELYLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O/c1-14(2)12-4-3-10(18-19-11(6-15)7-16)5-9(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-7-yl)hydrazinylidene]propanedinitrile?
2-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-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-7-yl)hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169340026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).