2-(4-bromophenyl)but-2-enedinitrile

C10H5BrN2 — CID 175198825

IUPAC2-(4-bromophenyl)but-2-enedinitrile
SMILESN#CC=C(C#N)c1ccc(Br)cc1
InChIInChI=1S/C10H5BrN2/c11-10-3-1-8(2-4-10)9(7-13)5-6-12/h1-5H
InChIKeyGZLTXPOMQNLYNJ-UHFFFAOYSA-N
MW233.07 g/mol
LogP2.88
Rot. Bonds1

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

2-(4-bromophenyl)but-2-enedinitrile (PubChem CID 175198825) has the molecular formula C10H5BrN2 and a molecular weight of 233.07 g/mol. Its IUPAC name is 2-(4-bromophenyl)but-2-enedinitrile.

Molecular Properties

Compound Name2-(4-bromophenyl)but-2-enedinitrile
PubChem CID175198825
Molecular FormulaC10H5BrN2
Molecular Weight233.07 g/mol
Exact Mass231.96
IUPAC Name2-(4-bromophenyl)but-2-enedinitrile
SMILESN#CC=C(C#N)c1ccc(Br)cc1
InChIInChI=1S/C10H5BrN2/c11-10-3-1-8(2-4-10)9(7-13)5-6-12/h1-5H
InChIKeyGZLTXPOMQNLYNJ-UHFFFAOYSA-N
XLogP2.88
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.07
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromophenyl)-2-[4-[2-(4-bromophenyl)-1-cyanoethenyl]phenyl]prop-2-enenitrile
CID 4166227
(E)-2-(4-methoxyphenyl)but-2-enedinitrile
CID 101444835
2-(4-methoxyphenyl)but-2-enedinitrile
CID 54310324
(Z)-2-(4-bromophenyl)-4-methylpent-2-enenitrile
CID 58719896
(Z)-2-(4-bromophenyl)-4-sulfanylpent-2-enenitrile
CID 163641320
2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-2-cyanoethenyl]-2,5-dimethoxyphenyl]prop-2-enenitrile
CID 118471873
(Z)-2-[4-(diethylamino)phenyl]but-2-enedinitrile
CID 67840148
(E)-2,3-bis(4-bromophenyl)but-2-enedinitrile
CID 139204036
[(Z)-2-(4-bromophenyl)-2-cyanoethenyl] acetate
CID 59742620
(Z)-2-(4-amino-3-hydroxyphenyl)but-2-enedinitrile
CID 67858139
2-(4-bromophenyl)prop-2-enenitrile
CID 82077593
3,4-bis(4-bromophenyl)hexa-1,3,5-triene-1,1,6,6-tetracarbonitrile
CID 71381944

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)but-2-enedinitrile?
The IUPAC name of 2-(4-bromophenyl)but-2-enedinitrile (CID 175198825) is 2-(4-bromophenyl)but-2-enedinitrile.
What is the SMILES notation for 2-(4-bromophenyl)but-2-enedinitrile?
The canonical SMILES for 2-(4-bromophenyl)but-2-enedinitrile is N#CC=C(C#N)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)but-2-enedinitrile?
The InChIKey is GZLTXPOMQNLYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrN2/c11-10-3-1-8(2-4-10)9(7-13)5-6-12/h1-5H.
What are the key properties of 2-(4-bromophenyl)but-2-enedinitrile?
2-(4-bromophenyl)but-2-enedinitrile has a molecular weight of 233.07 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)but-2-enedinitrile is sourced from PubChem (CID 175198825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).