4-(4-bromophenyl)but-2-enenitrile

C10H8BrN — CID 175198091

IUPAC4-(4-bromophenyl)but-2-enenitrile
SMILESN#CC=CCc1ccc(Br)cc1
InChIInChI=1S/C10H8BrN/c11-10-6-4-9(5-7-10)3-1-2-8-12/h1-2,4-7H,3H2
InChIKeyQGJBBZIVJGDOJF-UHFFFAOYSA-N
MW222.09 g/mol
LogP3.07
Rot. Bonds2

About 4-(4-bromophenyl)but-2-enenitrile

4-(4-bromophenyl)but-2-enenitrile (PubChem CID 175198091) has the molecular formula C10H8BrN and a molecular weight of 222.09 g/mol. Its IUPAC name is 4-(4-bromophenyl)but-2-enenitrile.

Molecular Properties

Compound Name4-(4-bromophenyl)but-2-enenitrile
PubChem CID175198091
Molecular FormulaC10H8BrN
Molecular Weight222.09 g/mol
Exact Mass220.98
IUPAC Name4-(4-bromophenyl)but-2-enenitrile
SMILESN#CC=CCc1ccc(Br)cc1
InChIInChI=1S/C10H8BrN/c11-10-6-4-9(5-7-10)3-1-2-8-12/h1-2,4-7H,3H2
InChIKeyQGJBBZIVJGDOJF-UHFFFAOYSA-N
XLogP3.07
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.09
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(4-bromophenyl)but-2-en-1-ol
CID 175247472
methyl (Z)-4-(4-bromophenyl)but-2-enoate
CID 118947159
(Z)-5-(4-bromophenyl)pent-3-enoic acid
CID 117267985
3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile
CID 4015877
1-bromo-4-[2-(4-bromophenyl)ethyl]benzene
CID 12594240
1-bromo-4-[(E)-3-(4-methoxyphenyl)prop-1-enyl]benzene
CID 101485865
(E)-4-bromobut-2-enenitrile
CID 11126402
1-bromo-4-(4-phenylbuta-2,3-dienyl)benzene
CID 174966536
acetonitrile;2-(4-bromophenyl)ethanol;ethane
CID 162439608
[4-(4-bromophenyl)phenyl]methanol
CID 1393673
(4-bromophenyl)methylazanium
CID 6951353
CID 11811178
CID 11811178

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)but-2-enenitrile?
The IUPAC name of 4-(4-bromophenyl)but-2-enenitrile (CID 175198091) is 4-(4-bromophenyl)but-2-enenitrile.
What is the SMILES notation for 4-(4-bromophenyl)but-2-enenitrile?
The canonical SMILES for 4-(4-bromophenyl)but-2-enenitrile is N#CC=CCc1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)but-2-enenitrile?
The InChIKey is QGJBBZIVJGDOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN/c11-10-6-4-9(5-7-10)3-1-2-8-12/h1-2,4-7H,3H2.
What are the key properties of 4-(4-bromophenyl)but-2-enenitrile?
4-(4-bromophenyl)but-2-enenitrile has a molecular weight of 222.09 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)but-2-enenitrile is sourced from PubChem (CID 175198091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).