2-[(2E,4E)-5-[6-(dimethylamino)naphthalen-2-yl]penta-2,4-dienylidene]propanedinitrile

C20H17N3 — CID 122212251

IUPAC2-[(2E,4E)-5-[6-(dimethylamino)naphthalen-2-yl]penta-2,4-dienylidene]propanedinitrile
SMILESCN(C)c1ccc2cc(/C=C/C=C/C=C(C#N)C#N)ccc2c1
InChIInChI=1S/C20H17N3/c1-23(2)20-11-10-18-12-16(8-9-19(18)13-20)6-4-3-5-7-17(14-21)15-22/h3-13H,1-2H3/b5-3+,6-4+
InChIKeyOJLTZEGSNHXDKE-GGWOSOGESA-N
MW299.38 g/mol
LogP4.45
Rot. Bonds4

About 2-[(2E,4E)-5-[6-(dimethylamino)naphthalen-2-yl]penta-2,4-dienylidene]propanedinitrile

2-[(2E,4E)-5-[6-(dimethylamino)naphthalen-2-yl]penta-2,4-dienylidene]propanedinitrile (PubChem CID 122212251) has the molecular formula C20H17N3 and a molecular weight of 299.38 g/mol. Its IUPAC name is 2-[(2E,4E)-5-[6-(dimethylamino)naphthalen-2-yl]penta-2,4-dienylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2E,4E)-5-[6-(dimethylamino)naphthalen-2-yl]penta-2,4-dienylidene]propanedinitrile
PubChem CID122212251
Molecular FormulaC20H17N3
Molecular Weight299.38 g/mol
Exact Mass299.14
IUPAC Name2-[(2E,4E)-5-[6-(dimethylamino)naphthalen-2-yl]penta-2,4-dienylidene]propanedinitrile
SMILESCN(C)c1ccc2cc(/C=C/C=C/C=C(C#N)C#N)ccc2c1
InChIInChI=1S/C20H17N3/c1-23(2)20-11-10-18-12-16(8-9-19(18)13-20)6-4-3-5-7-17(14-21)15-22/h3-13H,1-2H3/b5-3+,6-4+
InChIKeyOJLTZEGSNHXDKE-GGWOSOGESA-N
XLogP4.45
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4E)-5-[6-(dimethylamino)naphthalen-2-yl]penta-2,4-dienylidene]propanedinitrile?
The IUPAC name of 2-[(2E,4E)-5-[6-(dimethylamino)naphthalen-2-yl]penta-2,4-dienylidene]propanedinitrile (CID 122212251) is 2-[(2E,4E)-5-[6-(dimethylamino)naphthalen-2-yl]penta-2,4-dienylidene]propanedinitrile.
What is the SMILES notation for 2-[(2E,4E)-5-[6-(dimethylamino)naphthalen-2-yl]penta-2,4-dienylidene]propanedinitrile?
The canonical SMILES for 2-[(2E,4E)-5-[6-(dimethylamino)naphthalen-2-yl]penta-2,4-dienylidene]propanedinitrile is CN(C)c1ccc2cc(/C=C/C=C/C=C(C#N)C#N)ccc2c1.
What is the InChIKey of 2-[(2E,4E)-5-[6-(dimethylamino)naphthalen-2-yl]penta-2,4-dienylidene]propanedinitrile?
The InChIKey is OJLTZEGSNHXDKE-GGWOSOGESA-N. The full InChI is InChI=1S/C20H17N3/c1-23(2)20-11-10-18-12-16(8-9-19(18)13-20)6-4-3-5-7-17(14-21)15-22/h3-13H,1-2H3/b5-3+,6-4+.
What are the key properties of 2-[(2E,4E)-5-[6-(dimethylamino)naphthalen-2-yl]penta-2,4-dienylidene]propanedinitrile?
2-[(2E,4E)-5-[6-(dimethylamino)naphthalen-2-yl]penta-2,4-dienylidene]propanedinitrile has a molecular weight of 299.38 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4E)-5-[6-(dimethylamino)naphthalen-2-yl]penta-2,4-dienylidene]propanedinitrile is sourced from PubChem (CID 122212251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).