2-[(E)-3-(4-bromophenyl)-1-phenylprop-2-enylidene]propanedinitrile

C18H11BrN2 — CID 911528

IUPAC2-[(E)-3-(4-bromophenyl)-1-phenylprop-2-enylidene]propanedinitrile
SMILESN#CC(C#N)=C(/C=C/c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C18H11BrN2/c19-17-9-6-14(7-10-17)8-11-18(16(12-20)13-21)15-4-2-1-3-5-15/h1-11H/b11-8+
InChIKeyRVMNFBJEVNUTTE-DHZHZOJOSA-N
MW335.20 g/mol
LogP4.96
Rot. Bonds3

About 2-[(E)-3-(4-bromophenyl)-1-phenylprop-2-enylidene]propanedinitrile

2-[(E)-3-(4-bromophenyl)-1-phenylprop-2-enylidene]propanedinitrile (PubChem CID 911528) has the molecular formula C18H11BrN2 and a molecular weight of 335.20 g/mol. Its IUPAC name is 2-[(E)-3-(4-bromophenyl)-1-phenylprop-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(E)-3-(4-bromophenyl)-1-phenylprop-2-enylidene]propanedinitrile
PubChem CID911528
Molecular FormulaC18H11BrN2
Molecular Weight335.20 g/mol
Exact Mass334.01
IUPAC Name2-[(E)-3-(4-bromophenyl)-1-phenylprop-2-enylidene]propanedinitrile
SMILESN#CC(C#N)=C(/C=C/c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C18H11BrN2/c19-17-9-6-14(7-10-17)8-11-18(16(12-20)13-21)15-4-2-1-3-5-15/h1-11H/b11-8+
InChIKeyRVMNFBJEVNUTTE-DHZHZOJOSA-N
XLogP4.96
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 54.96
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(4-bromophenyl)-1-phenylprop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[(E)-3-(4-bromophenyl)-1-phenylprop-2-enylidene]propanedinitrile (CID 911528) is 2-[(E)-3-(4-bromophenyl)-1-phenylprop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[(E)-3-(4-bromophenyl)-1-phenylprop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[(E)-3-(4-bromophenyl)-1-phenylprop-2-enylidene]propanedinitrile is N#CC(C#N)=C(/C=C/c1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of 2-[(E)-3-(4-bromophenyl)-1-phenylprop-2-enylidene]propanedinitrile?
The InChIKey is RVMNFBJEVNUTTE-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H11BrN2/c19-17-9-6-14(7-10-17)8-11-18(16(12-20)13-21)15-4-2-1-3-5-15/h1-11H/b11-8+.
What are the key properties of 2-[(E)-3-(4-bromophenyl)-1-phenylprop-2-enylidene]propanedinitrile?
2-[(E)-3-(4-bromophenyl)-1-phenylprop-2-enylidene]propanedinitrile has a molecular weight of 335.20 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(4-bromophenyl)-1-phenylprop-2-enylidene]propanedinitrile is sourced from PubChem (CID 911528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).