2-[1-(4-methoxyphenyl)propylidene]propanedinitrile

C13H12N2O — CID 82309101

IUPAC2-[1-(4-methoxyphenyl)propylidene]propanedinitrile
SMILESCCC(=C(C#N)C#N)c1ccc(OC)cc1
InChIInChI=1S/C13H12N2O/c1-3-13(11(8-14)9-15)10-4-6-12(16-2)7-5-10/h4-7H,3H2,1-2H3
InChIKeyRQUYDDVAPIYCSV-UHFFFAOYSA-N
MW212.25 g/mol
LogP2.91
Rot. Bonds3

About 2-[1-(4-methoxyphenyl)propylidene]propanedinitrile

2-[1-(4-methoxyphenyl)propylidene]propanedinitrile (PubChem CID 82309101) has the molecular formula C13H12N2O and a molecular weight of 212.25 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)propylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-(4-methoxyphenyl)propylidene]propanedinitrile
PubChem CID82309101
Molecular FormulaC13H12N2O
Molecular Weight212.25 g/mol
Exact Mass212.09
IUPAC Name2-[1-(4-methoxyphenyl)propylidene]propanedinitrile
SMILESCCC(=C(C#N)C#N)c1ccc(OC)cc1
InChIInChI=1S/C13H12N2O/c1-3-13(11(8-14)9-15)10-4-6-12(16-2)7-5-10/h4-7H,3H2,1-2H3
InChIKeyRQUYDDVAPIYCSV-UHFFFAOYSA-N
XLogP2.91
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)pent-2-enenitrile
CID 125465868
2-[1-(4-aminophenyl)propylidene]propanedinitrile
CID 129300743
1-methoxy-4-[(Z)-2-(4-methoxyphenyl)pent-2-en-3-yl]benzene
CID 13119213
butyl 2-cyano-3-(4-methoxyphenyl)pent-2-enoate
CID 90282550
(3E)-2,5-bis(4-methoxyphenyl)hexa-1,3,5-triene-1,1,6,6-tetracarbonitrile
CID 102136285
1-[(Z)-1,2-diphenylbut-1-enyl]-4-methoxybenzene;ethane
CID 170597875
2-[1-(3,4-dimethylphenyl)-2-(4-methoxyphenyl)ethylidene]propanedinitrile
CID 154138757
4,5,5-tris(4-methoxyphenyl)pent-4-enenitrile
CID 10340893
methyl (Z)-3-(4-methoxyphenyl)-2-methylpent-2-enoate
CID 11053577
2-[(E)-1-(4-methoxyphenyl)pent-1-en-3-ylidene]propanedinitrile
CID 139080239
1-methoxy-4-pent-2-en-3-ylbenzene
CID 85440848
(Z)-2-(4-methoxyphenyl)-4-methylhex-2-enenitrile
CID 129095571

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyphenyl)propylidene]propanedinitrile?
The IUPAC name of 2-[1-(4-methoxyphenyl)propylidene]propanedinitrile (CID 82309101) is 2-[1-(4-methoxyphenyl)propylidene]propanedinitrile.
What is the SMILES notation for 2-[1-(4-methoxyphenyl)propylidene]propanedinitrile?
The canonical SMILES for 2-[1-(4-methoxyphenyl)propylidene]propanedinitrile is CCC(=C(C#N)C#N)c1ccc(OC)cc1.
What is the InChIKey of 2-[1-(4-methoxyphenyl)propylidene]propanedinitrile?
The InChIKey is RQUYDDVAPIYCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O/c1-3-13(11(8-14)9-15)10-4-6-12(16-2)7-5-10/h4-7H,3H2,1-2H3.
What are the key properties of 2-[1-(4-methoxyphenyl)propylidene]propanedinitrile?
2-[1-(4-methoxyphenyl)propylidene]propanedinitrile has a molecular weight of 212.25 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxyphenyl)propylidene]propanedinitrile is sourced from PubChem (CID 82309101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).