(2S)-2-cyano-3-(3-iodo-4-methylphenyl)-N-methyl-3-oxopropanamide

C12H11IN2O2 — CID 98361770

IUPAC(2S)-2-cyano-3-(3-iodo-4-methylphenyl)-N-methyl-3-oxopropanamide
SMILESCNC(=O)[C@@H](C#N)C(=O)c1ccc(C)c(I)c1
InChIInChI=1S/C12H11IN2O2/c1-7-3-4-8(5-10(7)13)11(16)9(6-14)12(17)15-2/h3-5,9H,1-2H3,(H,15,17)/t9-/m0/s1
InChIKeyWVMPOKHLJUWSDK-VIFPVBQESA-N
MW342.14 g/mol
LogP1.67
Rot. Bonds3

About (2S)-2-cyano-3-(3-iodo-4-methylphenyl)-N-methyl-3-oxopropanamide

(2S)-2-cyano-3-(3-iodo-4-methylphenyl)-N-methyl-3-oxopropanamide (PubChem CID 98361770) has the molecular formula C12H11IN2O2 and a molecular weight of 342.14 g/mol. Its IUPAC name is (2S)-2-cyano-3-(3-iodo-4-methylphenyl)-N-methyl-3-oxopropanamide.

Molecular Properties

Compound Name(2S)-2-cyano-3-(3-iodo-4-methylphenyl)-N-methyl-3-oxopropanamide
PubChem CID98361770
Molecular FormulaC12H11IN2O2
Molecular Weight342.14 g/mol
Exact Mass341.99
IUPAC Name(2S)-2-cyano-3-(3-iodo-4-methylphenyl)-N-methyl-3-oxopropanamide
SMILESCNC(=O)[C@@H](C#N)C(=O)c1ccc(C)c(I)c1
InChIInChI=1S/C12H11IN2O2/c1-7-3-4-8(5-10(7)13)11(16)9(6-14)12(17)15-2/h3-5,9H,1-2H3,(H,15,17)/t9-/m0/s1
InChIKeyWVMPOKHLJUWSDK-VIFPVBQESA-N
XLogP1.67
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.14
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-(3-iodo-4-methylphenyl)-3-methylbutanamide
CID 114257384
(2R)-2-cyano-N-methyl-3-(2-methyl-5-methylsulfanylphenyl)-3-oxopropanamide
CID 98450610
N-(4-cyanophenyl)-3-iodo-4-methylbenzamide
CID 3409554
(2S)-2-cyano-3-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-N-methyl-3-oxopropanamide
CID 98360581
(2S)-3-(3-chloro-4-methylphenyl)-2-cyano-3-oxo-N-prop-2-enylpropanamide
CID 98142101
(2R)-3-(3-chloro-4-methylphenyl)-2-cyano-3-oxo-N-prop-2-enylpropanamide
CID 98142100
3-iodo-4-methylbenzohydrazide
CID 59732500
2-(3,4-dimethylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 47052852
N-(4-acetamidophenyl)-3-iodo-4-methylbenzamide
CID 1014195
(2S)-2-cyano-N-(2,5-dimethylphenyl)-3-oxo-3-(3,4,5-trifluorophenyl)propanamide
CID 98142098
3-iodo-4-methyl-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 28642902
(2R)-2-cyano-3-(3,4-dimethylphenyl)-N-(2-ethoxyphenyl)-3-oxopropanamide
CID 98450338

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyano-3-(3-iodo-4-methylphenyl)-N-methyl-3-oxopropanamide?
The IUPAC name of (2S)-2-cyano-3-(3-iodo-4-methylphenyl)-N-methyl-3-oxopropanamide (CID 98361770) is (2S)-2-cyano-3-(3-iodo-4-methylphenyl)-N-methyl-3-oxopropanamide.
What is the SMILES notation for (2S)-2-cyano-3-(3-iodo-4-methylphenyl)-N-methyl-3-oxopropanamide?
The canonical SMILES for (2S)-2-cyano-3-(3-iodo-4-methylphenyl)-N-methyl-3-oxopropanamide is CNC(=O)[C@@H](C#N)C(=O)c1ccc(C)c(I)c1.
What is the InChIKey of (2S)-2-cyano-3-(3-iodo-4-methylphenyl)-N-methyl-3-oxopropanamide?
The InChIKey is WVMPOKHLJUWSDK-VIFPVBQESA-N. The full InChI is InChI=1S/C12H11IN2O2/c1-7-3-4-8(5-10(7)13)11(16)9(6-14)12(17)15-2/h3-5,9H,1-2H3,(H,15,17)/t9-/m0/s1.
What are the key properties of (2S)-2-cyano-3-(3-iodo-4-methylphenyl)-N-methyl-3-oxopropanamide?
(2S)-2-cyano-3-(3-iodo-4-methylphenyl)-N-methyl-3-oxopropanamide has a molecular weight of 342.14 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyano-3-(3-iodo-4-methylphenyl)-N-methyl-3-oxopropanamide is sourced from PubChem (CID 98361770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).