2-[(E)-3-[6-(dimethylamino)naphthalen-2-yl]prop-2-enylidene]propanedinitrile

C18H15N3 — CID 122212250

IUPAC2-[(E)-3-[6-(dimethylamino)naphthalen-2-yl]prop-2-enylidene]propanedinitrile
SMILESCN(C)c1ccc2cc(/C=C/C=C(C#N)C#N)ccc2c1
InChIInChI=1S/C18H15N3/c1-21(2)18-9-8-16-10-14(6-7-17(16)11-18)4-3-5-15(12-19)13-20/h3-11H,1-2H3/b4-3+
InChIKeyZZCQHWOJILATCX-ONEGZZNKSA-N
MW273.34 g/mol
LogP3.89
Rot. Bonds3

About 2-[(E)-3-[6-(dimethylamino)naphthalen-2-yl]prop-2-enylidene]propanedinitrile

2-[(E)-3-[6-(dimethylamino)naphthalen-2-yl]prop-2-enylidene]propanedinitrile (PubChem CID 122212250) has the molecular formula C18H15N3 and a molecular weight of 273.34 g/mol. Its IUPAC name is 2-[(E)-3-[6-(dimethylamino)naphthalen-2-yl]prop-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(E)-3-[6-(dimethylamino)naphthalen-2-yl]prop-2-enylidene]propanedinitrile
PubChem CID122212250
Molecular FormulaC18H15N3
Molecular Weight273.34 g/mol
Exact Mass273.13
IUPAC Name2-[(E)-3-[6-(dimethylamino)naphthalen-2-yl]prop-2-enylidene]propanedinitrile
SMILESCN(C)c1ccc2cc(/C=C/C=C(C#N)C#N)ccc2c1
InChIInChI=1S/C18H15N3/c1-21(2)18-9-8-16-10-14(6-7-17(16)11-18)4-3-5-15(12-19)13-20/h3-11H,1-2H3/b4-3+
InChIKeyZZCQHWOJILATCX-ONEGZZNKSA-N
XLogP3.89
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 53.89
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-[(E)-3-[6-(dimethylamino)naphthalen-2-yl]prop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[(E)-3-[6-(dimethylamino)naphthalen-2-yl]prop-2-enylidene]propanedinitrile (CID 122212250) is 2-[(E)-3-[6-(dimethylamino)naphthalen-2-yl]prop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[(E)-3-[6-(dimethylamino)naphthalen-2-yl]prop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[(E)-3-[6-(dimethylamino)naphthalen-2-yl]prop-2-enylidene]propanedinitrile is CN(C)c1ccc2cc(/C=C/C=C(C#N)C#N)ccc2c1.
What is the InChIKey of 2-[(E)-3-[6-(dimethylamino)naphthalen-2-yl]prop-2-enylidene]propanedinitrile?
The InChIKey is ZZCQHWOJILATCX-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H15N3/c1-21(2)18-9-8-16-10-14(6-7-17(16)11-18)4-3-5-15(12-19)13-20/h3-11H,1-2H3/b4-3+.
What are the key properties of 2-[(E)-3-[6-(dimethylamino)naphthalen-2-yl]prop-2-enylidene]propanedinitrile?
2-[(E)-3-[6-(dimethylamino)naphthalen-2-yl]prop-2-enylidene]propanedinitrile has a molecular weight of 273.34 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[6-(dimethylamino)naphthalen-2-yl]prop-2-enylidene]propanedinitrile is sourced from PubChem (CID 122212250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).