2-[(2-morpholin-4-ylquinolin-1-ium-3-yl)methylidene]propanedinitrile

C17H15N4O+ — CID 7367365

IUPAC2-[(2-morpholin-4-ylquinolin-1-ium-3-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cc2ccccc2[nH+]c1N1CCOCC1
InChIInChI=1S/C17H14N4O/c18-11-13(12-19)9-15-10-14-3-1-2-4-16(14)20-17(15)21-5-7-22-8-6-21/h1-4,9-10H,5-8H2/p+1
InChIKeyCLLGGNPSZVGIJD-UHFFFAOYSA-O
MW291.33 g/mol
LogP1.92
Rot. Bonds2

About 2-[(2-morpholin-4-ylquinolin-1-ium-3-yl)methylidene]propanedinitrile

2-[(2-morpholin-4-ylquinolin-1-ium-3-yl)methylidene]propanedinitrile (PubChem CID 7367365) has the molecular formula C17H15N4O+ and a molecular weight of 291.33 g/mol. Its IUPAC name is 2-[(2-morpholin-4-ylquinolin-1-ium-3-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2-morpholin-4-ylquinolin-1-ium-3-yl)methylidene]propanedinitrile
PubChem CID7367365
Molecular FormulaC17H15N4O+
Molecular Weight291.33 g/mol
Exact Mass291.12
IUPAC Name2-[(2-morpholin-4-ylquinolin-1-ium-3-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cc2ccccc2[nH+]c1N1CCOCC1
InChIInChI=1S/C17H14N4O/c18-11-13(12-19)9-15-10-14-3-1-2-4-16(14)20-17(15)21-5-7-22-8-6-21/h1-4,9-10H,5-8H2/p+1
InChIKeyCLLGGNPSZVGIJD-UHFFFAOYSA-O
XLogP1.92
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-N-(3-methoxyphenyl)-3-(2-morpholin-4-ylquinolin-1-ium-3-yl)prop-2-enamide
CID 9291824
2-[[4-(5-morpholin-4-ylthiophen-2-yl)phenyl]methylidene]propanedinitrile
CID 10734554
3-(4-morpholin-4-ylphenyl)-2-phenylprop-2-enenitrile
CID 892246
(E)-N-benzyl-2-cyano-3-(2-morpholin-4-ylquinolin-3-yl)prop-2-enamide
CID 42996969
2-[(2-hydroxyphenyl)methylidene]propanedinitrile
CID 23409
2-[(4-chloro-2-morpholin-4-yl-1,3-thiazol-5-yl)methylidene]propanedinitrile
CID 15425570
2-[(5-morpholin-4-ylthiadiazol-4-yl)methylidene]propanedinitrile
CID 1499116
2-[(9-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]propanedinitrile
CID 950449
2-(tetrazolo[1,5-a]quinolin-4-ylmethylidene)propanedinitrile
CID 155810865
2-morpholin-4-ylbenzonitrile
CID 2737012
(E)-2-cyano-N-(4-morpholin-4-ylphenyl)-3-phenylprop-2-enamide
CID 2238856
2-[[5-(4-phenylpiperazin-1-yl)furan-2-yl]methylidene]propanedinitrile
CID 71372843

Frequently Asked Questions

What is the IUPAC name of 2-[(2-morpholin-4-ylquinolin-1-ium-3-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[(2-morpholin-4-ylquinolin-1-ium-3-yl)methylidene]propanedinitrile (CID 7367365) is 2-[(2-morpholin-4-ylquinolin-1-ium-3-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(2-morpholin-4-ylquinolin-1-ium-3-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(2-morpholin-4-ylquinolin-1-ium-3-yl)methylidene]propanedinitrile is N#CC(C#N)=Cc1cc2ccccc2[nH+]c1N1CCOCC1.
What is the InChIKey of 2-[(2-morpholin-4-ylquinolin-1-ium-3-yl)methylidene]propanedinitrile?
The InChIKey is CLLGGNPSZVGIJD-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H14N4O/c18-11-13(12-19)9-15-10-14-3-1-2-4-16(14)20-17(15)21-5-7-22-8-6-21/h1-4,9-10H,5-8H2/p+1.
What are the key properties of 2-[(2-morpholin-4-ylquinolin-1-ium-3-yl)methylidene]propanedinitrile?
2-[(2-morpholin-4-ylquinolin-1-ium-3-yl)methylidene]propanedinitrile has a molecular weight of 291.33 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-morpholin-4-ylquinolin-1-ium-3-yl)methylidene]propanedinitrile is sourced from PubChem (CID 7367365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).