2-(2-bromophenyl)-3-(2-iodophenyl)-3-oxopropanenitrile

C15H9BrINO — CID 62828763

IUPAC2-(2-bromophenyl)-3-(2-iodophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccccc1I)c1ccccc1Br
InChIInChI=1S/C15H9BrINO/c16-13-7-3-1-5-10(13)12(9-18)15(19)11-6-2-4-8-14(11)17/h1-8,12H
InChIKeySIOARJBMQZBAJZ-UHFFFAOYSA-N
MW426.05 g/mol
LogP4.54
Rot. Bonds3

About 2-(2-bromophenyl)-3-(2-iodophenyl)-3-oxopropanenitrile

2-(2-bromophenyl)-3-(2-iodophenyl)-3-oxopropanenitrile (PubChem CID 62828763) has the molecular formula C15H9BrINO and a molecular weight of 426.05 g/mol. Its IUPAC name is 2-(2-bromophenyl)-3-(2-iodophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(2-bromophenyl)-3-(2-iodophenyl)-3-oxopropanenitrile
PubChem CID62828763
Molecular FormulaC15H9BrINO
Molecular Weight426.05 g/mol
Exact Mass424.89
IUPAC Name2-(2-bromophenyl)-3-(2-iodophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccccc1I)c1ccccc1Br
InChIInChI=1S/C15H9BrINO/c16-13-7-3-1-5-10(13)12(9-18)15(19)11-6-2-4-8-14(11)17/h1-8,12H
InChIKeySIOARJBMQZBAJZ-UHFFFAOYSA-N
XLogP4.54
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.05
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-bromophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 43333924
2-(2,4-dichlorophenyl)-3-(2-iodophenyl)-3-oxopropanenitrile
CID 43334391
2-(2-bromophenyl)-3-(4-chloro-2-fluorophenyl)-3-oxopropanenitrile
CID 62829637
2-(2-bromophenyl)-3-(4-chloro-2,5-difluorophenyl)-3-oxopropanenitrile
CID 82771166
2-(2-bromophenyl)-3-(furan-3-yl)-3-oxopropanenitrile
CID 62828421
2-(2-bromophenyl)-3-oxo-3-(2,4,6-trifluorophenyl)propanenitrile
CID 65099049
methyl (2S)-2-(2-bromophenyl)-2-cyanoacetate
CID 97049195
2-(3,4-dimethylphenyl)-3-(2-iodophenyl)-3-oxopropanenitrile
CID 62903500
2-(2-bromophenyl)-3-oxo-3-pyridin-3-ylpropanenitrile
CID 55118130
2-(2-bromophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
CID 65152944
N-[(1R)-1-(2-bromophenyl)ethyl]-2-iodobenzamide
CID 26085546
3-(2,5-dibromophenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile
CID 114373103

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-3-(2-iodophenyl)-3-oxopropanenitrile?
The IUPAC name of 2-(2-bromophenyl)-3-(2-iodophenyl)-3-oxopropanenitrile (CID 62828763) is 2-(2-bromophenyl)-3-(2-iodophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(2-bromophenyl)-3-(2-iodophenyl)-3-oxopropanenitrile?
The canonical SMILES for 2-(2-bromophenyl)-3-(2-iodophenyl)-3-oxopropanenitrile is N#CC(C(=O)c1ccccc1I)c1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)-3-(2-iodophenyl)-3-oxopropanenitrile?
The InChIKey is SIOARJBMQZBAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrINO/c16-13-7-3-1-5-10(13)12(9-18)15(19)11-6-2-4-8-14(11)17/h1-8,12H.
What are the key properties of 2-(2-bromophenyl)-3-(2-iodophenyl)-3-oxopropanenitrile?
2-(2-bromophenyl)-3-(2-iodophenyl)-3-oxopropanenitrile has a molecular weight of 426.05 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-3-(2-iodophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 62828763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).