2-(1-quinolin-1-ium-1-ylpropan-2-ylidene)propanedinitrile

C15H12N3+ — CID 139742709

IUPAC2-(1-quinolin-1-ium-1-ylpropan-2-ylidene)propanedinitrile
SMILESCC(C[n+]1cccc2ccccc21)=C(C#N)C#N
InChIInChI=1S/C15H12N3/c1-12(14(9-16)10-17)11-18-8-4-6-13-5-2-3-7-15(13)18/h2-8H,11H2,1H3/q+1
InChIKeyWLSRGIRCFAVOGH-UHFFFAOYSA-N
MW234.28 g/mol
LogP2.49
Rot. Bonds2

About 2-(1-quinolin-1-ium-1-ylpropan-2-ylidene)propanedinitrile

2-(1-quinolin-1-ium-1-ylpropan-2-ylidene)propanedinitrile (PubChem CID 139742709) has the molecular formula C15H12N3+ and a molecular weight of 234.28 g/mol. Its IUPAC name is 2-(1-quinolin-1-ium-1-ylpropan-2-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(1-quinolin-1-ium-1-ylpropan-2-ylidene)propanedinitrile
PubChem CID139742709
Molecular FormulaC15H12N3+
Molecular Weight234.28 g/mol
Exact Mass234.10
IUPAC Name2-(1-quinolin-1-ium-1-ylpropan-2-ylidene)propanedinitrile
SMILESCC(C[n+]1cccc2ccccc21)=C(C#N)C#N
InChIInChI=1S/C15H12N3/c1-12(14(9-16)10-17)11-18-8-4-6-13-5-2-3-7-15(13)18/h2-8H,11H2,1H3/q+1
InChIKeyWLSRGIRCFAVOGH-UHFFFAOYSA-N
XLogP2.49
TPSA51.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-quinolin-1-ium-1-ylpropan-2-ylidene)propanedinitrile?
The IUPAC name of 2-(1-quinolin-1-ium-1-ylpropan-2-ylidene)propanedinitrile (CID 139742709) is 2-(1-quinolin-1-ium-1-ylpropan-2-ylidene)propanedinitrile.
What is the SMILES notation for 2-(1-quinolin-1-ium-1-ylpropan-2-ylidene)propanedinitrile?
The canonical SMILES for 2-(1-quinolin-1-ium-1-ylpropan-2-ylidene)propanedinitrile is CC(C[n+]1cccc2ccccc21)=C(C#N)C#N.
What is the InChIKey of 2-(1-quinolin-1-ium-1-ylpropan-2-ylidene)propanedinitrile?
The InChIKey is WLSRGIRCFAVOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N3/c1-12(14(9-16)10-17)11-18-8-4-6-13-5-2-3-7-15(13)18/h2-8H,11H2,1H3/q+1.
What are the key properties of 2-(1-quinolin-1-ium-1-ylpropan-2-ylidene)propanedinitrile?
2-(1-quinolin-1-ium-1-ylpropan-2-ylidene)propanedinitrile has a molecular weight of 234.28 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-quinolin-1-ium-1-ylpropan-2-ylidene)propanedinitrile is sourced from PubChem (CID 139742709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).