2-[(2,3-dimethyl-1-oxoisoquinolin-5-yl)hydrazinylidene]propanedinitrile

C14H11N5O — CID 166903577

IUPAC2-[(2,3-dimethyl-1-oxoisoquinolin-5-yl)hydrazinylidene]propanedinitrile
SMILESCc1cc2c(NN=C(C#N)C#N)cccc2c(=O)n1C
InChIInChI=1S/C14H11N5O/c1-9-6-12-11(14(20)19(9)2)4-3-5-13(12)18-17-10(7-15)8-16/h3-6,18H,1-2H3
InChIKeyPGNGEYGNBUIQOT-UHFFFAOYSA-N
MW265.28 g/mol
LogP1.66
Rot. Bonds2

About 2-[(2,3-dimethyl-1-oxoisoquinolin-5-yl)hydrazinylidene]propanedinitrile

2-[(2,3-dimethyl-1-oxoisoquinolin-5-yl)hydrazinylidene]propanedinitrile (PubChem CID 166903577) has the molecular formula C14H11N5O and a molecular weight of 265.28 g/mol. Its IUPAC name is 2-[(2,3-dimethyl-1-oxoisoquinolin-5-yl)hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2,3-dimethyl-1-oxoisoquinolin-5-yl)hydrazinylidene]propanedinitrile
PubChem CID166903577
Molecular FormulaC14H11N5O
Molecular Weight265.28 g/mol
Exact Mass265.10
IUPAC Name2-[(2,3-dimethyl-1-oxoisoquinolin-5-yl)hydrazinylidene]propanedinitrile
SMILESCc1cc2c(NN=C(C#N)C#N)cccc2c(=O)n1C
InChIInChI=1S/C14H11N5O/c1-9-6-12-11(14(20)19(9)2)4-3-5-13(12)18-17-10(7-15)8-16/h3-6,18H,1-2H3
InChIKeyPGNGEYGNBUIQOT-UHFFFAOYSA-N
XLogP1.66
TPSA93.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2,3-dimethyl-1-oxoisoquinolin-5-yl)hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[(2,3-dimethyl-1-oxoisoquinolin-5-yl)hydrazinylidene]propanedinitrile (CID 166903577) is 2-[(2,3-dimethyl-1-oxoisoquinolin-5-yl)hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[(2,3-dimethyl-1-oxoisoquinolin-5-yl)hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[(2,3-dimethyl-1-oxoisoquinolin-5-yl)hydrazinylidene]propanedinitrile is Cc1cc2c(NN=C(C#N)C#N)cccc2c(=O)n1C.
What is the InChIKey of 2-[(2,3-dimethyl-1-oxoisoquinolin-5-yl)hydrazinylidene]propanedinitrile?
The InChIKey is PGNGEYGNBUIQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O/c1-9-6-12-11(14(20)19(9)2)4-3-5-13(12)18-17-10(7-15)8-16/h3-6,18H,1-2H3.
What are the key properties of 2-[(2,3-dimethyl-1-oxoisoquinolin-5-yl)hydrazinylidene]propanedinitrile?
2-[(2,3-dimethyl-1-oxoisoquinolin-5-yl)hydrazinylidene]propanedinitrile has a molecular weight of 265.28 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethyl-1-oxoisoquinolin-5-yl)hydrazinylidene]propanedinitrile is sourced from PubChem (CID 166903577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).