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

C11H7BrN2 — CID 793588

IUPAC2-[1-(4-bromophenyl)ethylidene]propanedinitrile
SMILESCC(=C(C#N)C#N)c1ccc(Br)cc1
InChIInChI=1S/C11H7BrN2/c1-8(10(6-13)7-14)9-2-4-11(12)5-3-9/h2-5H,1H3
InChIKeyPHHYKSAKEFGMGL-UHFFFAOYSA-N
MW247.09 g/mol
LogP3.27
Rot. Bonds1

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

2-[1-(4-bromophenyl)ethylidene]propanedinitrile (PubChem CID 793588) has the molecular formula C11H7BrN2 and a molecular weight of 247.09 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)ethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)ethylidene]propanedinitrile
PubChem CID793588
Molecular FormulaC11H7BrN2
Molecular Weight247.09 g/mol
Exact Mass245.98
IUPAC Name2-[1-(4-bromophenyl)ethylidene]propanedinitrile
SMILESCC(=C(C#N)C#N)c1ccc(Br)cc1
InChIInChI=1S/C11H7BrN2/c1-8(10(6-13)7-14)9-2-4-11(12)5-3-9/h2-5H,1H3
InChIKeyPHHYKSAKEFGMGL-UHFFFAOYSA-N
XLogP3.27
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(E)-2,3-bis(4-bromophenyl)but-2-enedinitrile
CID 139204036
2-(4-bromophenyl)prop-2-enenitrile
CID 82077593
1-bromo-4-[(E)-3-(4-bromophenyl)but-2-en-2-yl]benzene;1-(4-bromophenyl)ethanone
CID 157172690
2-(4-bromophenyl)-3,3-bis(dimethylamino)prop-2-enenitrile
CID 100986676
(Z)-2-bromo-3-(4-bromophenyl)but-2-enal
CID 174942428
(Z)-2-(4-bromophenyl)-4-methylpent-2-enenitrile
CID 58719896
3,4-bis(4-bromophenyl)hexa-1,3,5-triene-1,1,6,6-tetracarbonitrile
CID 71381944
2-(4-bromophenyl)but-2-enedinitrile
CID 175198825
[(Z)-2-(4-bromophenyl)-2-cyanoethenyl] acetate
CID 59742620
2-[1-(3-methylphenyl)ethylidene]propanedinitrile
CID 86671851
3-(4-bromophenyl)-2-[4-[2-(4-bromophenyl)-1-cyanoethenyl]phenyl]prop-2-enenitrile
CID 4166227
1-bromo-4-but-2-en-2-ylbenzene
CID 72775371

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)ethylidene]propanedinitrile?
The IUPAC name of 2-[1-(4-bromophenyl)ethylidene]propanedinitrile (CID 793588) is 2-[1-(4-bromophenyl)ethylidene]propanedinitrile.
What is the SMILES notation for 2-[1-(4-bromophenyl)ethylidene]propanedinitrile?
The canonical SMILES for 2-[1-(4-bromophenyl)ethylidene]propanedinitrile is CC(=C(C#N)C#N)c1ccc(Br)cc1.
What is the InChIKey of 2-[1-(4-bromophenyl)ethylidene]propanedinitrile?
The InChIKey is PHHYKSAKEFGMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN2/c1-8(10(6-13)7-14)9-2-4-11(12)5-3-9/h2-5H,1H3.
What are the key properties of 2-[1-(4-bromophenyl)ethylidene]propanedinitrile?
2-[1-(4-bromophenyl)ethylidene]propanedinitrile has a molecular weight of 247.09 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)ethylidene]propanedinitrile is sourced from PubChem (CID 793588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).