3-(3-bromo-5-methylphenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile

C16H11BrClNO — CID 104853029

IUPAC3-(3-bromo-5-methylphenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
SMILESCc1cc(Br)cc(C(=O)C(C#N)c2cccc(Cl)c2)c1
InChIInChI=1S/C16H11BrClNO/c1-10-5-12(7-13(17)6-10)16(20)15(9-19)11-3-2-4-14(18)8-11/h2-8,15H,1H3
InChIKeyFISGATPAINPUCO-UHFFFAOYSA-N
MW348.63 g/mol
LogP4.90
Rot. Bonds3

About 3-(3-bromo-5-methylphenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile

3-(3-bromo-5-methylphenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile (PubChem CID 104853029) has the molecular formula C16H11BrClNO and a molecular weight of 348.63 g/mol. Its IUPAC name is 3-(3-bromo-5-methylphenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(3-bromo-5-methylphenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
PubChem CID104853029
Molecular FormulaC16H11BrClNO
Molecular Weight348.63 g/mol
Exact Mass346.97
IUPAC Name3-(3-bromo-5-methylphenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
SMILESCc1cc(Br)cc(C(=O)C(C#N)c2cccc(Cl)c2)c1
InChIInChI=1S/C16H11BrClNO/c1-10-5-12(7-13(17)6-10)16(20)15(9-19)11-3-2-4-14(18)8-11/h2-8,15H,1H3
InChIKeyFISGATPAINPUCO-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

3-(3-bromo-5-methylphenyl)-3-oxo-2-phenylpropanenitrile
CID 104853026
3-(4-bromophenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
CID 43333981
2-(3-chlorophenyl)-3-oxo-3-(4-propan-2-ylphenyl)propanenitrile
CID 43156784
3-(3-bromo-5-chlorophenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 107954485
3-(2-bromo-5-methylphenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
CID 81110330
3-(3-bromo-5-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 104853043
2-(3-chlorophenyl)-3-(2,5-dimethylphenyl)-3-oxopropanenitrile
CID 43333987
2-(3-chlorophenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile
CID 43156780
3-(2-bromophenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
CID 43156782
(2S)-2-(3-chlorophenyl)-3-oxobutanenitrile
CID 41137898
ethyl (2S)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86312949
ethyl (2R)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86309605

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-methylphenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(3-bromo-5-methylphenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile (CID 104853029) is 3-(3-bromo-5-methylphenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(3-bromo-5-methylphenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(3-bromo-5-methylphenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile is Cc1cc(Br)cc(C(=O)C(C#N)c2cccc(Cl)c2)c1.
What is the InChIKey of 3-(3-bromo-5-methylphenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile?
The InChIKey is FISGATPAINPUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClNO/c1-10-5-12(7-13(17)6-10)16(20)15(9-19)11-3-2-4-14(18)8-11/h2-8,15H,1H3.
What are the key properties of 3-(3-bromo-5-methylphenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile?
3-(3-bromo-5-methylphenyl)-2-(3-chlorophenyl)-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 3-(3-bromo-5-methylphenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 104853029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).