2-(1-ethyl-6-methylquinolin-2-ylidene)propanedinitrile

C15H13N3 — CID 3120430

IUPAC2-(1-ethyl-6-methylquinolin-2-ylidene)propanedinitrile
SMILESCCN1C(=C(C#N)C#N)C=Cc2cc(C)ccc21
InChIInChI=1S/C15H13N3/c1-3-18-14-6-4-11(2)8-12(14)5-7-15(18)13(9-16)10-17/h4-8H,3H2,1-2H3
InChIKeyXINHKNWFVWHDRL-UHFFFAOYSA-N
MW235.29 g/mol
LogP3.15
Rot. Bonds1

About 2-(1-ethyl-6-methylquinolin-2-ylidene)propanedinitrile

2-(1-ethyl-6-methylquinolin-2-ylidene)propanedinitrile (PubChem CID 3120430) has the molecular formula C15H13N3 and a molecular weight of 235.29 g/mol. Its IUPAC name is 2-(1-ethyl-6-methylquinolin-2-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(1-ethyl-6-methylquinolin-2-ylidene)propanedinitrile
PubChem CID3120430
Molecular FormulaC15H13N3
Molecular Weight235.29 g/mol
Exact Mass235.11
IUPAC Name2-(1-ethyl-6-methylquinolin-2-ylidene)propanedinitrile
SMILESCCN1C(=C(C#N)C#N)C=Cc2cc(C)ccc21
InChIInChI=1S/C15H13N3/c1-3-18-14-6-4-11(2)8-12(14)5-7-15(18)13(9-16)10-17/h4-8H,3H2,1-2H3
InChIKeyXINHKNWFVWHDRL-UHFFFAOYSA-N
XLogP3.15
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-6-methylquinolin-2-ylidene)propanedinitrile?
The IUPAC name of 2-(1-ethyl-6-methylquinolin-2-ylidene)propanedinitrile (CID 3120430) is 2-(1-ethyl-6-methylquinolin-2-ylidene)propanedinitrile.
What is the SMILES notation for 2-(1-ethyl-6-methylquinolin-2-ylidene)propanedinitrile?
The canonical SMILES for 2-(1-ethyl-6-methylquinolin-2-ylidene)propanedinitrile is CCN1C(=C(C#N)C#N)C=Cc2cc(C)ccc21.
What is the InChIKey of 2-(1-ethyl-6-methylquinolin-2-ylidene)propanedinitrile?
The InChIKey is XINHKNWFVWHDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3/c1-3-18-14-6-4-11(2)8-12(14)5-7-15(18)13(9-16)10-17/h4-8H,3H2,1-2H3.
What are the key properties of 2-(1-ethyl-6-methylquinolin-2-ylidene)propanedinitrile?
2-(1-ethyl-6-methylquinolin-2-ylidene)propanedinitrile has a molecular weight of 235.29 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-6-methylquinolin-2-ylidene)propanedinitrile is sourced from PubChem (CID 3120430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).