2-(4-bromophenyl)-3-(2,3-dimethylphenyl)-3-oxopropanenitrile

C17H14BrNO — CID 43334122

IUPAC2-(4-bromophenyl)-3-(2,3-dimethylphenyl)-3-oxopropanenitrile
SMILESCc1cccc(C(=O)C(C#N)c2ccc(Br)cc2)c1C
InChIInChI=1S/C17H14BrNO/c1-11-4-3-5-15(12(11)2)17(20)16(10-19)13-6-8-14(18)9-7-13/h3-9,16H,1-2H3
InChIKeyMZRHBPKWMGMAOK-UHFFFAOYSA-N
MW328.21 g/mol
LogP4.56
Rot. Bonds3

About 2-(4-bromophenyl)-3-(2,3-dimethylphenyl)-3-oxopropanenitrile

2-(4-bromophenyl)-3-(2,3-dimethylphenyl)-3-oxopropanenitrile (PubChem CID 43334122) has the molecular formula C17H14BrNO and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-(2,3-dimethylphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-(2,3-dimethylphenyl)-3-oxopropanenitrile
PubChem CID43334122
Molecular FormulaC17H14BrNO
Molecular Weight328.21 g/mol
Exact Mass327.03
IUPAC Name2-(4-bromophenyl)-3-(2,3-dimethylphenyl)-3-oxopropanenitrile
SMILESCc1cccc(C(=O)C(C#N)c2ccc(Br)cc2)c1C
InChIInChI=1S/C17H14BrNO/c1-11-4-3-5-15(12(11)2)17(20)16(10-19)13-6-8-14(18)9-7-13/h3-9,16H,1-2H3
InChIKeyMZRHBPKWMGMAOK-UHFFFAOYSA-N
XLogP4.56
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,3-dimethylphenyl)-3-oxo-2-phenylpropanenitrile
CID 43333825
2-(4-bromophenyl)-3-(3-chloro-2-methylphenyl)-3-oxopropanenitrile
CID 107096946
3-(2-bromo-3-methylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 107982674
3-(2,3-dimethylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 43334555
3-(4-bromo-2-methylphenyl)-3-oxo-2-phenylpropanenitrile
CID 43629950
3-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)-3-oxopropanenitrile
CID 62829978
3-(2,3-dimethylphenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
CID 61264032
2-(3-bromophenyl)-3-(3-chloro-2-methylphenyl)-3-oxopropanenitrile
CID 107096954
3-(4-bromo-2-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80525408
2-(4-bromophenyl)-3-(2,6-difluorophenyl)-3-oxopropanenitrile
CID 43334116
3-(2-bromo-3-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 107982684
3-(5-bromo-2-chlorophenyl)-2-(4-methylphenyl)-3-oxopropanenitrile
CID 62829977

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-(2,3-dimethylphenyl)-3-oxopropanenitrile?
The IUPAC name of 2-(4-bromophenyl)-3-(2,3-dimethylphenyl)-3-oxopropanenitrile (CID 43334122) is 2-(4-bromophenyl)-3-(2,3-dimethylphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(4-bromophenyl)-3-(2,3-dimethylphenyl)-3-oxopropanenitrile?
The canonical SMILES for 2-(4-bromophenyl)-3-(2,3-dimethylphenyl)-3-oxopropanenitrile is Cc1cccc(C(=O)C(C#N)c2ccc(Br)cc2)c1C.
What is the InChIKey of 2-(4-bromophenyl)-3-(2,3-dimethylphenyl)-3-oxopropanenitrile?
The InChIKey is MZRHBPKWMGMAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO/c1-11-4-3-5-15(12(11)2)17(20)16(10-19)13-6-8-14(18)9-7-13/h3-9,16H,1-2H3.
What are the key properties of 2-(4-bromophenyl)-3-(2,3-dimethylphenyl)-3-oxopropanenitrile?
2-(4-bromophenyl)-3-(2,3-dimethylphenyl)-3-oxopropanenitrile has a molecular weight of 328.21 g/mol, XLogP of 4.56, 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-(2,3-dimethylphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 43334122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).