3-(3-iodophenyl)-2-methyl-2-(3-methyl-2-oxo-1H-quinolin-7-yl)propanenitrile

C20H17IN2O — CID 59393447

IUPAC3-(3-iodophenyl)-2-methyl-2-(3-methyl-2-oxo-1H-quinolin-7-yl)propanenitrile
SMILESCc1cc2ccc(C(C)(C#N)Cc3cccc(I)c3)cc2[nH]c1=O
InChIInChI=1S/C20H17IN2O/c1-13-8-15-6-7-16(10-18(15)23-19(13)24)20(2,12-22)11-14-4-3-5-17(21)9-14/h3-10H,11H2,1-2H3,(H,23,24)
InChIKeyYHVOUSBAHCVANJ-UHFFFAOYSA-N
MW428.27 g/mol
LogP4.47
Rot. Bonds3

About 3-(3-iodophenyl)-2-methyl-2-(3-methyl-2-oxo-1H-quinolin-7-yl)propanenitrile

3-(3-iodophenyl)-2-methyl-2-(3-methyl-2-oxo-1H-quinolin-7-yl)propanenitrile (PubChem CID 59393447) has the molecular formula C20H17IN2O and a molecular weight of 428.27 g/mol. Its IUPAC name is 3-(3-iodophenyl)-2-methyl-2-(3-methyl-2-oxo-1H-quinolin-7-yl)propanenitrile.

Molecular Properties

Compound Name3-(3-iodophenyl)-2-methyl-2-(3-methyl-2-oxo-1H-quinolin-7-yl)propanenitrile
PubChem CID59393447
Molecular FormulaC20H17IN2O
Molecular Weight428.27 g/mol
Exact Mass428.04
IUPAC Name3-(3-iodophenyl)-2-methyl-2-(3-methyl-2-oxo-1H-quinolin-7-yl)propanenitrile
SMILESCc1cc2ccc(C(C)(C#N)Cc3cccc(I)c3)cc2[nH]c1=O
InChIInChI=1S/C20H17IN2O/c1-13-8-15-6-7-16(10-18(15)23-19(13)24)20(2,12-22)11-14-4-3-5-17(21)9-14/h3-10H,11H2,1-2H3,(H,23,24)
InChIKeyYHVOUSBAHCVANJ-UHFFFAOYSA-N
XLogP4.47
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.27
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-iodophenyl)-2-methyl-2-(3-methyl-2-oxo-1H-quinolin-7-yl)propanenitrile?
The IUPAC name of 3-(3-iodophenyl)-2-methyl-2-(3-methyl-2-oxo-1H-quinolin-7-yl)propanenitrile (CID 59393447) is 3-(3-iodophenyl)-2-methyl-2-(3-methyl-2-oxo-1H-quinolin-7-yl)propanenitrile.
What is the SMILES notation for 3-(3-iodophenyl)-2-methyl-2-(3-methyl-2-oxo-1H-quinolin-7-yl)propanenitrile?
The canonical SMILES for 3-(3-iodophenyl)-2-methyl-2-(3-methyl-2-oxo-1H-quinolin-7-yl)propanenitrile is Cc1cc2ccc(C(C)(C#N)Cc3cccc(I)c3)cc2[nH]c1=O.
What is the InChIKey of 3-(3-iodophenyl)-2-methyl-2-(3-methyl-2-oxo-1H-quinolin-7-yl)propanenitrile?
The InChIKey is YHVOUSBAHCVANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17IN2O/c1-13-8-15-6-7-16(10-18(15)23-19(13)24)20(2,12-22)11-14-4-3-5-17(21)9-14/h3-10H,11H2,1-2H3,(H,23,24).
What are the key properties of 3-(3-iodophenyl)-2-methyl-2-(3-methyl-2-oxo-1H-quinolin-7-yl)propanenitrile?
3-(3-iodophenyl)-2-methyl-2-(3-methyl-2-oxo-1H-quinolin-7-yl)propanenitrile has a molecular weight of 428.27 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-iodophenyl)-2-methyl-2-(3-methyl-2-oxo-1H-quinolin-7-yl)propanenitrile is sourced from PubChem (CID 59393447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).