3,3-dibromo-2-(2-bromophenyl)prop-2-enenitrile

C9H4Br3N — CID 135038265

IUPAC3,3-dibromo-2-(2-bromophenyl)prop-2-enenitrile
SMILESN#CC(=C(Br)Br)c1ccccc1Br
InChIInChI=1S/C9H4Br3N/c10-8-4-2-1-3-6(8)7(5-13)9(11)12/h1-4H
InChIKeyZNWHYHNRTPXFSS-UHFFFAOYSA-N
MW365.85 g/mol
LogP4.43
Rot. Bonds1

About 3,3-dibromo-2-(2-bromophenyl)prop-2-enenitrile

3,3-dibromo-2-(2-bromophenyl)prop-2-enenitrile (PubChem CID 135038265) has the molecular formula C9H4Br3N and a molecular weight of 365.85 g/mol. Its IUPAC name is 3,3-dibromo-2-(2-bromophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3,3-dibromo-2-(2-bromophenyl)prop-2-enenitrile
PubChem CID135038265
Molecular FormulaC9H4Br3N
Molecular Weight365.85 g/mol
Exact Mass362.79
IUPAC Name3,3-dibromo-2-(2-bromophenyl)prop-2-enenitrile
SMILESN#CC(=C(Br)Br)c1ccccc1Br
InChIInChI=1S/C9H4Br3N/c10-8-4-2-1-3-6(8)7(5-13)9(11)12/h1-4H
InChIKeyZNWHYHNRTPXFSS-UHFFFAOYSA-N
XLogP4.43
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.85
LogP ≤ 54.43
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

2-bromobenzoyl cyanide
CID 12969202
1-bromo-2-(1-bromoethenyl)benzene
CID 87294952
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CID 87377327
(Z)-3-amino-3-(2-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 113365255
1-bromo-2-(1,2-dibromoethenyl)benzene
CID 135084466
bis[4-(2-bromobenzoyl)phenyl]methanone
CID 22494547
2-bromo-1-(2-bromophenyl)-2,2-dichloroethanone
CID 155907008
2-(2-aminophenyl)prop-2-enenitrile
CID 89157716
1-(2-bromophenyl)-2,2,2-trichloroethanone
CID 102572456
1-bromo-2-chlorobenzene;oxalonitrile
CID 174596541
Se-(2-bromobenzoyl)selanyl 2-bromobenzenecarboselenoate
CID 14715010
1-bromo-2-[3-[2-(2-bromophenyl)prop-2-enoxy]prop-1-en-2-yl]benzene
CID 66684676

Frequently Asked Questions

What is the IUPAC name of 3,3-dibromo-2-(2-bromophenyl)prop-2-enenitrile?
The IUPAC name of 3,3-dibromo-2-(2-bromophenyl)prop-2-enenitrile (CID 135038265) is 3,3-dibromo-2-(2-bromophenyl)prop-2-enenitrile.
What is the SMILES notation for 3,3-dibromo-2-(2-bromophenyl)prop-2-enenitrile?
The canonical SMILES for 3,3-dibromo-2-(2-bromophenyl)prop-2-enenitrile is N#CC(=C(Br)Br)c1ccccc1Br.
What is the InChIKey of 3,3-dibromo-2-(2-bromophenyl)prop-2-enenitrile?
The InChIKey is ZNWHYHNRTPXFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Br3N/c10-8-4-2-1-3-6(8)7(5-13)9(11)12/h1-4H.
What are the key properties of 3,3-dibromo-2-(2-bromophenyl)prop-2-enenitrile?
3,3-dibromo-2-(2-bromophenyl)prop-2-enenitrile has a molecular weight of 365.85 g/mol, XLogP of 4.43, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibromo-2-(2-bromophenyl)prop-2-enenitrile is sourced from PubChem (CID 135038265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).