3-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)-3-oxopropanenitrile

C17H14BrNO — CID 62829978

IUPAC3-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)-3-oxopropanenitrile
SMILESCc1ccc(C(C#N)C(=O)c2ccc(Br)cc2C)cc1
InChIInChI=1S/C17H14BrNO/c1-11-3-5-13(6-4-11)16(10-19)17(20)15-8-7-14(18)9-12(15)2/h3-9,16H,1-2H3
InChIKeyQMKNCFADJVUUKQ-UHFFFAOYSA-N
MW328.21 g/mol
LogP4.56
Rot. Bonds3

About 3-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)-3-oxopropanenitrile

3-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)-3-oxopropanenitrile (PubChem CID 62829978) has the molecular formula C17H14BrNO and a molecular weight of 328.21 g/mol. Its IUPAC name is 3-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)-3-oxopropanenitrile
PubChem CID62829978
Molecular FormulaC17H14BrNO
Molecular Weight328.21 g/mol
Exact Mass327.03
IUPAC Name3-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)-3-oxopropanenitrile
SMILESCc1ccc(C(C#N)C(=O)c2ccc(Br)cc2C)cc1
InChIInChI=1S/C17H14BrNO/c1-11-3-5-13(6-4-11)16(10-19)17(20)15-8-7-14(18)9-12(15)2/h3-9,16H,1-2H3
InChIKeyQMKNCFADJVUUKQ-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-(4-bromo-2-methylphenyl)-3-oxo-2-phenylpropanenitrile
CID 43629950
3-(4-bromo-2-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80525408
3-(5-bromo-2-chlorophenyl)-2-(4-methylphenyl)-3-oxopropanenitrile
CID 62829977
3-(4-bromo-2-methylphenyl)-3-oxo-2-pyridin-3-ylpropanenitrile
CID 80523673
2-(4-bromophenyl)-3-(2,3-dimethylphenyl)-3-oxopropanenitrile
CID 43334122
3-(3-bromo-4-methylphenyl)-2-(4-methylphenyl)-3-oxopropanenitrile
CID 81471888
3-(2-bromo-5-fluorophenyl)-2-(4-bromophenyl)-3-oxopropanenitrile
CID 43334126
2-(4-bromophenyl)-3-(3-chloro-2-methylphenyl)-3-oxopropanenitrile
CID 107096946
2-(4-chlorophenyl)-3-(2,5-dibromophenyl)-3-oxopropanenitrile
CID 114373083
3-(2,4-dimethylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 43333910
2-(3,4-dimethylphenyl)-3-(2-fluoro-5-methylphenyl)-3-oxopropanenitrile
CID 62902249
3-(5-bromo-2-methylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 65308161

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)-3-oxopropanenitrile (CID 62829978) is 3-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)-3-oxopropanenitrile is Cc1ccc(C(C#N)C(=O)c2ccc(Br)cc2C)cc1.
What is the InChIKey of 3-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)-3-oxopropanenitrile?
The InChIKey is QMKNCFADJVUUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO/c1-11-3-5-13(6-4-11)16(10-19)17(20)15-8-7-14(18)9-12(15)2/h3-9,16H,1-2H3.
What are the key properties of 3-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)-3-oxopropanenitrile?
3-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)-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 3-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 62829978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).