3-(3-bromo-5-methylphenyl)-3-oxo-2-phenylpropanenitrile

C16H12BrNO — CID 104853026

IUPAC3-(3-bromo-5-methylphenyl)-3-oxo-2-phenylpropanenitrile
SMILESCc1cc(Br)cc(C(=O)C(C#N)c2ccccc2)c1
InChIInChI=1S/C16H12BrNO/c1-11-7-13(9-14(17)8-11)16(19)15(10-18)12-5-3-2-4-6-12/h2-9,15H,1H3
InChIKeyUVNLIMAHCQIYLT-UHFFFAOYSA-N
MW314.18 g/mol
LogP4.25
Rot. Bonds3

About 3-(3-bromo-5-methylphenyl)-3-oxo-2-phenylpropanenitrile

3-(3-bromo-5-methylphenyl)-3-oxo-2-phenylpropanenitrile (PubChem CID 104853026) has the molecular formula C16H12BrNO and a molecular weight of 314.18 g/mol. Its IUPAC name is 3-(3-bromo-5-methylphenyl)-3-oxo-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-(3-bromo-5-methylphenyl)-3-oxo-2-phenylpropanenitrile
PubChem CID104853026
Molecular FormulaC16H12BrNO
Molecular Weight314.18 g/mol
Exact Mass313.01
IUPAC Name3-(3-bromo-5-methylphenyl)-3-oxo-2-phenylpropanenitrile
SMILESCc1cc(Br)cc(C(=O)C(C#N)c2ccccc2)c1
InChIInChI=1S/C16H12BrNO/c1-11-7-13(9-14(17)8-11)16(19)15(10-18)12-5-3-2-4-6-12/h2-9,15H,1H3
InChIKeyUVNLIMAHCQIYLT-UHFFFAOYSA-N
XLogP4.25
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-bromo-5-methylphenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
CID 104853029
3-(3-bromo-5-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 104853043
3-(4-bromo-2-methylphenyl)-3-oxo-2-phenylpropanenitrile
CID 43629950
2-(3-bromophenyl)-3-oxo-3-(2,4,6-trimethylphenyl)propanenitrile
CID 43560769
2-cyano-N-(3,5-dimethylphenyl)-2-phenylacetamide
CID 62878043
2-(3-bromo-5-methylbenzoyl)pentanenitrile
CID 104853055
3-(3,5-dibromophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 107972454
3-(3-bromo-5-chlorophenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 107954485
(2S)-3-(4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 682096
3-(3-bromo-4-methylphenyl)-2-(4-methylphenyl)-3-oxopropanenitrile
CID 81471888
2-(4-fluorophenyl)-3-oxo-3-phenylpropanenitrile
CID 43334212
(2R)-2-cyano-2-phenylacetic acid
CID 6999087

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-methylphenyl)-3-oxo-2-phenylpropanenitrile?
The IUPAC name of 3-(3-bromo-5-methylphenyl)-3-oxo-2-phenylpropanenitrile (CID 104853026) is 3-(3-bromo-5-methylphenyl)-3-oxo-2-phenylpropanenitrile.
What is the SMILES notation for 3-(3-bromo-5-methylphenyl)-3-oxo-2-phenylpropanenitrile?
The canonical SMILES for 3-(3-bromo-5-methylphenyl)-3-oxo-2-phenylpropanenitrile is Cc1cc(Br)cc(C(=O)C(C#N)c2ccccc2)c1.
What is the InChIKey of 3-(3-bromo-5-methylphenyl)-3-oxo-2-phenylpropanenitrile?
The InChIKey is UVNLIMAHCQIYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO/c1-11-7-13(9-14(17)8-11)16(19)15(10-18)12-5-3-2-4-6-12/h2-9,15H,1H3.
What are the key properties of 3-(3-bromo-5-methylphenyl)-3-oxo-2-phenylpropanenitrile?
3-(3-bromo-5-methylphenyl)-3-oxo-2-phenylpropanenitrile has a molecular weight of 314.18 g/mol, XLogP of 4.25, 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)-3-oxo-2-phenylpropanenitrile is sourced from PubChem (CID 104853026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).