3-(4-bromophenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile

C15H9BrClNO — CID 43333981

IUPAC3-(4-bromophenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc(Br)cc1)c1cccc(Cl)c1
InChIInChI=1S/C15H9BrClNO/c16-12-6-4-10(5-7-12)15(19)14(9-18)11-2-1-3-13(17)8-11/h1-8,14H
InChIKeyAJWIVABMUAADTG-UHFFFAOYSA-N
MW334.60 g/mol
LogP4.59
Rot. Bonds3

About 3-(4-bromophenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile

3-(4-bromophenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile (PubChem CID 43333981) has the molecular formula C15H9BrClNO and a molecular weight of 334.60 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
PubChem CID43333981
Molecular FormulaC15H9BrClNO
Molecular Weight334.60 g/mol
Exact Mass332.96
IUPAC Name3-(4-bromophenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc(Br)cc1)c1cccc(Cl)c1
InChIInChI=1S/C15H9BrClNO/c16-12-6-4-10(5-7-12)15(19)14(9-18)11-2-1-3-13(17)8-11/h1-8,14H
InChIKeyAJWIVABMUAADTG-UHFFFAOYSA-N
XLogP4.59
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.60
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chlorophenyl)-3-oxo-3-(4-propan-2-ylphenyl)propanenitrile
CID 43156784
3-(3-bromo-5-methylphenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
CID 104853029
3-(2-bromophenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
CID 43156782
2-(3-chlorophenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile
CID 43156780
(2S)-2-(3-chlorophenyl)-3-oxobutanenitrile
CID 41137898
2-(3-bromophenyl)-3-(2,5-dichlorophenyl)-3-oxopropanenitrile
CID 43560765
2-(3-bromophenyl)-3-(4-chloro-3-fluorophenyl)-3-oxopropanenitrile
CID 107988482
3-(3-bromo-5-chlorophenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 107954485
3-(2-bromo-5-methylphenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
CID 81110330
(2S)-2-(3-chlorophenyl)-3-cyclopropyl-3-oxopropanenitrile
CID 93260173
2-(3-bromophenyl)-3-(2,6-dichlorophenyl)-3-oxopropanenitrile
CID 43560768
3-(4-bromophenyl)-2-(3-chloro-2-fluorophenyl)-3-oxopropanenitrile
CID 82803339

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(4-bromophenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile (CID 43333981) is 3-(4-bromophenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(4-bromophenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(4-bromophenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile is N#CC(C(=O)c1ccc(Br)cc1)c1cccc(Cl)c1.
What is the InChIKey of 3-(4-bromophenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile?
The InChIKey is AJWIVABMUAADTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrClNO/c16-12-6-4-10(5-7-12)15(19)14(9-18)11-2-1-3-13(17)8-11/h1-8,14H.
What are the key properties of 3-(4-bromophenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile?
3-(4-bromophenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile has a molecular weight of 334.60 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 43333981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).