2-(4-bromophenyl)-3-(3-chloro-2-methylphenyl)-3-oxopropanenitrile

C16H11BrClNO — CID 107096946

IUPAC2-(4-bromophenyl)-3-(3-chloro-2-methylphenyl)-3-oxopropanenitrile
SMILESCc1c(Cl)cccc1C(=O)C(C#N)c1ccc(Br)cc1
InChIInChI=1S/C16H11BrClNO/c1-10-13(3-2-4-15(10)18)16(20)14(9-19)11-5-7-12(17)8-6-11/h2-8,14H,1H3
InChIKeyICDIAUWNLYDMJM-UHFFFAOYSA-N
MW348.63 g/mol
LogP4.90
Rot. Bonds3

About 2-(4-bromophenyl)-3-(3-chloro-2-methylphenyl)-3-oxopropanenitrile

2-(4-bromophenyl)-3-(3-chloro-2-methylphenyl)-3-oxopropanenitrile (PubChem CID 107096946) has the molecular formula C16H11BrClNO and a molecular weight of 348.63 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-(3-chloro-2-methylphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-(3-chloro-2-methylphenyl)-3-oxopropanenitrile
PubChem CID107096946
Molecular FormulaC16H11BrClNO
Molecular Weight348.63 g/mol
Exact Mass346.97
IUPAC Name2-(4-bromophenyl)-3-(3-chloro-2-methylphenyl)-3-oxopropanenitrile
SMILESCc1c(Cl)cccc1C(=O)C(C#N)c1ccc(Br)cc1
InChIInChI=1S/C16H11BrClNO/c1-10-13(3-2-4-15(10)18)16(20)14(9-19)11-5-7-12(17)8-6-11/h2-8,14H,1H3
InChIKeyICDIAUWNLYDMJM-UHFFFAOYSA-N
XLogP4.90
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.63
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromophenyl)-3-(3-chloro-2-methylphenyl)-3-oxopropanenitrile
CID 107096954
2-(4-bromophenyl)-3-(2,3-dimethylphenyl)-3-oxopropanenitrile
CID 43334122
3-(2-chlorophenyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile
CID 43157209
3-(5-bromo-2-chlorophenyl)-2-(4-methylphenyl)-3-oxopropanenitrile
CID 62829977
3-(2-chlorophenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 43334244
3-(2,3-dimethylphenyl)-3-oxo-2-phenylpropanenitrile
CID 43333825
3-(4-bromo-2-methylphenyl)-3-oxo-2-phenylpropanenitrile
CID 43629950
3-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)-3-oxopropanenitrile
CID 62829978
3-(2-bromo-3-methylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 107982674
2-(4-bromophenyl)-3-(5-chlorofuran-2-yl)-3-oxopropanenitrile
CID 106687422
2-(4-bromophenyl)-3-(2,6-difluorophenyl)-3-oxopropanenitrile
CID 43334116
2-(4-chlorophenyl)-3-(2,5-dibromophenyl)-3-oxopropanenitrile
CID 114373083

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-(3-chloro-2-methylphenyl)-3-oxopropanenitrile?
The IUPAC name of 2-(4-bromophenyl)-3-(3-chloro-2-methylphenyl)-3-oxopropanenitrile (CID 107096946) is 2-(4-bromophenyl)-3-(3-chloro-2-methylphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(4-bromophenyl)-3-(3-chloro-2-methylphenyl)-3-oxopropanenitrile?
The canonical SMILES for 2-(4-bromophenyl)-3-(3-chloro-2-methylphenyl)-3-oxopropanenitrile is Cc1c(Cl)cccc1C(=O)C(C#N)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-3-(3-chloro-2-methylphenyl)-3-oxopropanenitrile?
The InChIKey is ICDIAUWNLYDMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClNO/c1-10-13(3-2-4-15(10)18)16(20)14(9-19)11-5-7-12(17)8-6-11/h2-8,14H,1H3.
What are the key properties of 2-(4-bromophenyl)-3-(3-chloro-2-methylphenyl)-3-oxopropanenitrile?
2-(4-bromophenyl)-3-(3-chloro-2-methylphenyl)-3-oxopropanenitrile has a molecular weight of 348.63 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-(3-chloro-2-methylphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 107096946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).