2-(3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)propanedinitrile

C13H11N3 — CID 4668016

IUPAC2-(3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)propanedinitrile
SMILESCC1Cc2ccccc2C(=C(C#N)C#N)N1
InChIInChI=1S/C13H11N3/c1-9-6-10-4-2-3-5-12(10)13(16-9)11(7-14)8-15/h2-5,9,16H,6H2,1H3
InChIKeyAWHXSRUOTIOLLO-UHFFFAOYSA-N
MW209.25 g/mol
LogP1.98
Rot. Bonds

About 2-(3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)propanedinitrile

2-(3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)propanedinitrile (PubChem CID 4668016) has the molecular formula C13H11N3 and a molecular weight of 209.25 g/mol. Its IUPAC name is 2-(3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)propanedinitrile
PubChem CID4668016
Molecular FormulaC13H11N3
Molecular Weight209.25 g/mol
Exact Mass209.10
IUPAC Name2-(3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)propanedinitrile
SMILESCC1Cc2ccccc2C(=C(C#N)C#N)N1
InChIInChI=1S/C13H11N3/c1-9-6-10-4-2-3-5-12(10)13(16-9)11(7-14)8-15/h2-5,9,16H,6H2,1H3
InChIKeyAWHXSRUOTIOLLO-UHFFFAOYSA-N
XLogP1.98
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)propanedinitrile?
The IUPAC name of 2-(3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)propanedinitrile (CID 4668016) is 2-(3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)propanedinitrile.
What is the SMILES notation for 2-(3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)propanedinitrile?
The canonical SMILES for 2-(3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)propanedinitrile is CC1Cc2ccccc2C(=C(C#N)C#N)N1.
What is the InChIKey of 2-(3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)propanedinitrile?
The InChIKey is AWHXSRUOTIOLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3/c1-9-6-10-4-2-3-5-12(10)13(16-9)11(7-14)8-15/h2-5,9,16H,6H2,1H3.
What are the key properties of 2-(3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)propanedinitrile?
2-(3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)propanedinitrile has a molecular weight of 209.25 g/mol, XLogP of 1.98, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)propanedinitrile is sourced from PubChem (CID 4668016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).