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

C17H14INO — CID 62903500

IUPAC2-(3,4-dimethylphenyl)-3-(2-iodophenyl)-3-oxopropanenitrile
SMILESCc1ccc(C(C#N)C(=O)c2ccccc2I)cc1C
InChIInChI=1S/C17H14INO/c1-11-7-8-13(9-12(11)2)15(10-19)17(20)14-5-3-4-6-16(14)18/h3-9,15H,1-2H3
InChIKeyZYJGAYHMMJGKBC-UHFFFAOYSA-N
MW375.21 g/mol
LogP4.40
Rot. Bonds3

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

2-(3,4-dimethylphenyl)-3-(2-iodophenyl)-3-oxopropanenitrile (PubChem CID 62903500) has the molecular formula C17H14INO and a molecular weight of 375.21 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-3-(2-iodophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-3-(2-iodophenyl)-3-oxopropanenitrile
PubChem CID62903500
Molecular FormulaC17H14INO
Molecular Weight375.21 g/mol
Exact Mass375.01
IUPAC Name2-(3,4-dimethylphenyl)-3-(2-iodophenyl)-3-oxopropanenitrile
SMILESCc1ccc(C(C#N)C(=O)c2ccccc2I)cc1C
InChIInChI=1S/C17H14INO/c1-11-7-8-13(9-12(11)2)15(10-19)17(20)14-5-3-4-6-16(14)18/h3-9,15H,1-2H3
InChIKeyZYJGAYHMMJGKBC-UHFFFAOYSA-N
XLogP4.40
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.21
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethylphenyl)-3-(2-fluoro-5-methylphenyl)-3-oxopropanenitrile
CID 62902249
2-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-3-oxopropanenitrile
CID 57409743
2-(2-bromophenyl)-3-(2-iodophenyl)-3-oxopropanenitrile
CID 62828763
2-(3,5-difluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile
CID 61496396
2-(2,4-dichlorophenyl)-3-(2-iodophenyl)-3-oxopropanenitrile
CID 43334391
3-(2,3-dimethylphenyl)-3-oxo-2-phenylpropanenitrile
CID 43333825
3-(4-bromo-2-methylphenyl)-3-oxo-2-phenylpropanenitrile
CID 43629950
2-(3,4-dimethylphenyl)-4-methyl-3-oxohexanenitrile
CID 62902246
3-(2-chlorophenyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile
CID 43157209
3-(5-bromo-2-methylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 65308161
2-(4-chlorophenyl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile
CID 43334171
3-(2,3-dimethylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 43334555

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-3-(2-iodophenyl)-3-oxopropanenitrile?
The IUPAC name of 2-(3,4-dimethylphenyl)-3-(2-iodophenyl)-3-oxopropanenitrile (CID 62903500) is 2-(3,4-dimethylphenyl)-3-(2-iodophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-3-(2-iodophenyl)-3-oxopropanenitrile?
The canonical SMILES for 2-(3,4-dimethylphenyl)-3-(2-iodophenyl)-3-oxopropanenitrile is Cc1ccc(C(C#N)C(=O)c2ccccc2I)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)-3-(2-iodophenyl)-3-oxopropanenitrile?
The InChIKey is ZYJGAYHMMJGKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14INO/c1-11-7-8-13(9-12(11)2)15(10-19)17(20)14-5-3-4-6-16(14)18/h3-9,15H,1-2H3.
What are the key properties of 2-(3,4-dimethylphenyl)-3-(2-iodophenyl)-3-oxopropanenitrile?
2-(3,4-dimethylphenyl)-3-(2-iodophenyl)-3-oxopropanenitrile has a molecular weight of 375.21 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-3-(2-iodophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 62903500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).