2-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]propanedinitrile

C20H17N3 — CID 54183968

IUPAC2-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc2c(c1)CCCN2Cc1ccccc1
InChIInChI=1S/C20H17N3/c21-13-18(14-22)11-17-8-9-20-19(12-17)7-4-10-23(20)15-16-5-2-1-3-6-16/h1-3,5-6,8-9,11-12H,4,7,10,15H2
InChIKeyPDUQWIRAYLFILT-UHFFFAOYSA-N
MW299.38 g/mol
LogP4.07
Rot. Bonds3

About 2-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]propanedinitrile

2-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]propanedinitrile (PubChem CID 54183968) has the molecular formula C20H17N3 and a molecular weight of 299.38 g/mol. Its IUPAC name is 2-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]propanedinitrile
PubChem CID54183968
Molecular FormulaC20H17N3
Molecular Weight299.38 g/mol
Exact Mass299.14
IUPAC Name2-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc2c(c1)CCCN2Cc1ccccc1
InChIInChI=1S/C20H17N3/c21-13-18(14-22)11-17-8-9-20-19(12-17)7-4-10-23(20)15-16-5-2-1-3-6-16/h1-3,5-6,8-9,11-12H,4,7,10,15H2
InChIKeyPDUQWIRAYLFILT-UHFFFAOYSA-N
XLogP4.07
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]propanedinitrile (CID 54183968) is 2-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]propanedinitrile is N#CC(C#N)=Cc1ccc2c(c1)CCCN2Cc1ccccc1.
What is the InChIKey of 2-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]propanedinitrile?
The InChIKey is PDUQWIRAYLFILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3/c21-13-18(14-22)11-17-8-9-20-19(12-17)7-4-10-23(20)15-16-5-2-1-3-6-16/h1-3,5-6,8-9,11-12H,4,7,10,15H2.
What are the key properties of 2-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]propanedinitrile?
2-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]propanedinitrile has a molecular weight of 299.38 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]propanedinitrile is sourced from PubChem (CID 54183968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).