2,3-dibromo-3-phenylprop-2-enenitrile

C9H5Br2N — CID 54113600

IUPAC2,3-dibromo-3-phenylprop-2-enenitrile
SMILESN#CC(Br)=C(Br)c1ccccc1
InChIInChI=1S/C9H5Br2N/c10-8(6-12)9(11)7-4-2-1-3-5-7/h1-5H
InChIKeyNIUCTUFOAIZUPV-UHFFFAOYSA-N
MW286.95 g/mol
LogP3.67
Rot. Bonds1

About 2,3-dibromo-3-phenylprop-2-enenitrile

2,3-dibromo-3-phenylprop-2-enenitrile (PubChem CID 54113600) has the molecular formula C9H5Br2N and a molecular weight of 286.95 g/mol. Its IUPAC name is 2,3-dibromo-3-phenylprop-2-enenitrile.

Molecular Properties

Compound Name2,3-dibromo-3-phenylprop-2-enenitrile
PubChem CID54113600
Molecular FormulaC9H5Br2N
Molecular Weight286.95 g/mol
Exact Mass284.88
IUPAC Name2,3-dibromo-3-phenylprop-2-enenitrile
SMILESN#CC(Br)=C(Br)c1ccccc1
InChIInChI=1S/C9H5Br2N/c10-8(6-12)9(11)7-4-2-1-3-5-7/h1-5H
InChIKeyNIUCTUFOAIZUPV-UHFFFAOYSA-N
XLogP3.67
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.95
LogP ≤ 53.67
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

(E)-2-bromo-4,4,4-trifluoro-3-phenylbut-2-enenitrile
CID 15142419
2-[(Z)-2-bromo-2-phenylethenyl]benzonitrile
CID 10517136
1-[(Z)-2-bromo-1,2-diphenylethenyl]-4-chlorobenzene
CID 6509575
1-[(E)-1,2-dibromo-2-phenylethenyl]-4-methylbenzene
CID 101391865
N-(benzhydrylideneamino)benzenecarboximidoyl cyanide
CID 165353120
1-bromo-2-[(Z)-2-bromo-1,2-diphenylethenyl]benzene
CID 138971079
(E)-2,3-bis[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]but-2-enedinitrile
CID 102194233
2-phenyl-3-sulfanylideneprop-2-enenitrile
CID 12552733
(Z)-3-hydroxy-2-methyl-3-phenylprop-2-enenitrile
CID 102248734
(Z)-3-amino-2-cyano-3-phenylprop-2-enethioamide
CID 14453737
(E)-3-amino-2-cyano-3-phenylprop-2-enoic acid
CID 66601927
2-[2-bromo-3,3-bis(methylsulfanyl)-1-phenylprop-2-enylidene]propanedinitrile
CID 3709213

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-3-phenylprop-2-enenitrile?
The IUPAC name of 2,3-dibromo-3-phenylprop-2-enenitrile (CID 54113600) is 2,3-dibromo-3-phenylprop-2-enenitrile.
What is the SMILES notation for 2,3-dibromo-3-phenylprop-2-enenitrile?
The canonical SMILES for 2,3-dibromo-3-phenylprop-2-enenitrile is N#CC(Br)=C(Br)c1ccccc1.
What is the InChIKey of 2,3-dibromo-3-phenylprop-2-enenitrile?
The InChIKey is NIUCTUFOAIZUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Br2N/c10-8(6-12)9(11)7-4-2-1-3-5-7/h1-5H.
What are the key properties of 2,3-dibromo-3-phenylprop-2-enenitrile?
2,3-dibromo-3-phenylprop-2-enenitrile has a molecular weight of 286.95 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-3-phenylprop-2-enenitrile is sourced from PubChem (CID 54113600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).