2-[1-(4-bromophenyl)-4-pyridinylidene]propanedinitrile

C14H8BrN3 — CID 2314211

IUPAC2-[1-(4-bromophenyl)-4-pyridinylidene]propanedinitrile
SMILESN#CC(C#N)=C1C=CN(c2ccc(Br)cc2)C=C1
InChIInChI=1S/C14H8BrN3/c15-13-1-3-14(4-2-13)18-7-5-11(6-8-18)12(9-16)10-17/h1-8H
InChIKeyHIAHYEPZZNZVGE-UHFFFAOYSA-N
MW298.14 g/mol
LogP3.64
Rot. Bonds1

About 2-[1-(4-bromophenyl)-4-pyridinylidene]propanedinitrile

2-[1-(4-bromophenyl)-4-pyridinylidene]propanedinitrile (PubChem CID 2314211) has the molecular formula C14H8BrN3 and a molecular weight of 298.14 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)-4-pyridinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)-4-pyridinylidene]propanedinitrile
PubChem CID2314211
Molecular FormulaC14H8BrN3
Molecular Weight298.14 g/mol
Exact Mass296.99
IUPAC Name2-[1-(4-bromophenyl)-4-pyridinylidene]propanedinitrile
SMILESN#CC(C#N)=C1C=CN(c2ccc(Br)cc2)C=C1
InChIInChI=1S/C14H8BrN3/c15-13-1-3-14(4-2-13)18-7-5-11(6-8-18)12(9-16)10-17/h1-8H
InChIKeyHIAHYEPZZNZVGE-UHFFFAOYSA-N
XLogP3.64
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)-4-pyridinylidene]propanedinitrile?
The IUPAC name of 2-[1-(4-bromophenyl)-4-pyridinylidene]propanedinitrile (CID 2314211) is 2-[1-(4-bromophenyl)-4-pyridinylidene]propanedinitrile.
What is the SMILES notation for 2-[1-(4-bromophenyl)-4-pyridinylidene]propanedinitrile?
The canonical SMILES for 2-[1-(4-bromophenyl)-4-pyridinylidene]propanedinitrile is N#CC(C#N)=C1C=CN(c2ccc(Br)cc2)C=C1.
What is the InChIKey of 2-[1-(4-bromophenyl)-4-pyridinylidene]propanedinitrile?
The InChIKey is HIAHYEPZZNZVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrN3/c15-13-1-3-14(4-2-13)18-7-5-11(6-8-18)12(9-16)10-17/h1-8H.
What are the key properties of 2-[1-(4-bromophenyl)-4-pyridinylidene]propanedinitrile?
2-[1-(4-bromophenyl)-4-pyridinylidene]propanedinitrile has a molecular weight of 298.14 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)-4-pyridinylidene]propanedinitrile is sourced from PubChem (CID 2314211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).