2-[(2E)-2-(1-methylquinolin-2-ylidene)ethylidene]propanedinitrile

C15H11N3 — CID 2323364

IUPAC2-[(2E)-2-(1-methylquinolin-2-ylidene)ethylidene]propanedinitrile
SMILESCN1/C(=C/C=C(C#N)C#N)C=Cc2ccccc21
InChIInChI=1S/C15H11N3/c1-18-14(8-6-12(10-16)11-17)9-7-13-4-2-3-5-15(13)18/h2-9H,1H3/b14-8+
InChIKeyLMVFSINWESBPPO-RIYZIHGNSA-N
MW233.27 g/mol
LogP3.01
Rot. Bonds1

About 2-[(2E)-2-(1-methylquinolin-2-ylidene)ethylidene]propanedinitrile

2-[(2E)-2-(1-methylquinolin-2-ylidene)ethylidene]propanedinitrile (PubChem CID 2323364) has the molecular formula C15H11N3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-[(2E)-2-(1-methylquinolin-2-ylidene)ethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2E)-2-(1-methylquinolin-2-ylidene)ethylidene]propanedinitrile
PubChem CID2323364
Molecular FormulaC15H11N3
Molecular Weight233.27 g/mol
Exact Mass233.10
IUPAC Name2-[(2E)-2-(1-methylquinolin-2-ylidene)ethylidene]propanedinitrile
SMILESCN1/C(=C/C=C(C#N)C#N)C=Cc2ccccc21
InChIInChI=1S/C15H11N3/c1-18-14(8-6-12(10-16)11-17)9-7-13-4-2-3-5-15(13)18/h2-9H,1H3/b14-8+
InChIKeyLMVFSINWESBPPO-RIYZIHGNSA-N
XLogP3.01
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 53.01
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-[(2E)-2-(1-methylquinolin-2-ylidene)ethylidene]propanedinitrile?
The IUPAC name of 2-[(2E)-2-(1-methylquinolin-2-ylidene)ethylidene]propanedinitrile (CID 2323364) is 2-[(2E)-2-(1-methylquinolin-2-ylidene)ethylidene]propanedinitrile.
What is the SMILES notation for 2-[(2E)-2-(1-methylquinolin-2-ylidene)ethylidene]propanedinitrile?
The canonical SMILES for 2-[(2E)-2-(1-methylquinolin-2-ylidene)ethylidene]propanedinitrile is CN1/C(=C/C=C(C#N)C#N)C=Cc2ccccc21.
What is the InChIKey of 2-[(2E)-2-(1-methylquinolin-2-ylidene)ethylidene]propanedinitrile?
The InChIKey is LMVFSINWESBPPO-RIYZIHGNSA-N. The full InChI is InChI=1S/C15H11N3/c1-18-14(8-6-12(10-16)11-17)9-7-13-4-2-3-5-15(13)18/h2-9H,1H3/b14-8+.
What are the key properties of 2-[(2E)-2-(1-methylquinolin-2-ylidene)ethylidene]propanedinitrile?
2-[(2E)-2-(1-methylquinolin-2-ylidene)ethylidene]propanedinitrile has a molecular weight of 233.27 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-(1-methylquinolin-2-ylidene)ethylidene]propanedinitrile is sourced from PubChem (CID 2323364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).