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

C15H9BrINO — CID 43560690

IUPAC2-(3-bromophenyl)-3-(3-iodophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1cccc(I)c1)c1cccc(Br)c1
InChIInChI=1S/C15H9BrINO/c16-12-5-1-3-10(7-12)14(9-18)15(19)11-4-2-6-13(17)8-11/h1-8,14H
InChIKeyJPXJTCMGVHWGGC-UHFFFAOYSA-N
MW426.05 g/mol
LogP4.54
Rot. Bonds3

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

2-(3-bromophenyl)-3-(3-iodophenyl)-3-oxopropanenitrile (PubChem CID 43560690) has the molecular formula C15H9BrINO and a molecular weight of 426.05 g/mol. Its IUPAC name is 2-(3-bromophenyl)-3-(3-iodophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(3-bromophenyl)-3-(3-iodophenyl)-3-oxopropanenitrile
PubChem CID43560690
Molecular FormulaC15H9BrINO
Molecular Weight426.05 g/mol
Exact Mass424.89
IUPAC Name2-(3-bromophenyl)-3-(3-iodophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1cccc(I)c1)c1cccc(Br)c1
InChIInChI=1S/C15H9BrINO/c16-12-5-1-3-10(7-12)14(9-18)15(19)11-4-2-6-13(17)8-11/h1-8,14H
InChIKeyJPXJTCMGVHWGGC-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

2-(3-bromophenyl)-3-(4-chloro-3-fluorophenyl)-3-oxopropanenitrile
CID 107988482
2-(3-bromophenyl)-3-(2,6-dichlorophenyl)-3-oxopropanenitrile
CID 43560768
2-(1,3-benzodioxol-5-yl)-3-(3-iodophenyl)-3-oxopropanenitrile
CID 43157156
2-(3-bromophenyl)-3-(5-bromothiophen-2-yl)-3-oxopropanenitrile
CID 43560772
2-(3-bromophenyl)-3-oxo-3-(2,4,6-trimethylphenyl)propanenitrile
CID 43560769
2-(3-bromophenyl)-3-(2,5-dichlorophenyl)-3-oxopropanenitrile
CID 43560765
methyl 2-(3-bromophenyl)-2-cyanoacetate
CID 79017218
3-(4-bromophenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
CID 43333981
N-[1-(3-bromophenyl)ethyl]-3-iodobenzamide
CID 63531674
2-(2-chloro-4-fluorophenyl)-3-(3-iodophenyl)-3-oxopropanenitrile
CID 63036194
2-(3-bromophenyl)-3-(3-chloro-2-methylphenyl)-3-oxopropanenitrile
CID 107096954
2-(3-bromophenyl)-3-(2-chlorofuran-3-yl)-3-oxopropanenitrile
CID 106687451

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-3-(3-iodophenyl)-3-oxopropanenitrile?
The IUPAC name of 2-(3-bromophenyl)-3-(3-iodophenyl)-3-oxopropanenitrile (CID 43560690) is 2-(3-bromophenyl)-3-(3-iodophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(3-bromophenyl)-3-(3-iodophenyl)-3-oxopropanenitrile?
The canonical SMILES for 2-(3-bromophenyl)-3-(3-iodophenyl)-3-oxopropanenitrile is N#CC(C(=O)c1cccc(I)c1)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-3-(3-iodophenyl)-3-oxopropanenitrile?
The InChIKey is JPXJTCMGVHWGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrINO/c16-12-5-1-3-10(7-12)14(9-18)15(19)11-4-2-6-13(17)8-11/h1-8,14H.
What are the key properties of 2-(3-bromophenyl)-3-(3-iodophenyl)-3-oxopropanenitrile?
2-(3-bromophenyl)-3-(3-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-(3-bromophenyl)-3-(3-iodophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 43560690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).