(2S)-3-(3-chloro-4-methylphenyl)-2-cyano-3-oxo-N-prop-2-enylpropanamide

C14H13ClN2O2 — CID 98142101

IUPAC(2S)-3-(3-chloro-4-methylphenyl)-2-cyano-3-oxo-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)[C@@H](C#N)C(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C14H13ClN2O2/c1-3-6-17-14(19)11(8-16)13(18)10-5-4-9(2)12(15)7-10/h3-5,7,11H,1,6H2,2H3,(H,17,19)/t11-/m0/s1
InChIKeyAIBVIKYKYMCHSH-NSHDSACASA-N
MW276.72 g/mol
LogP2.27
Rot. Bonds5

About (2S)-3-(3-chloro-4-methylphenyl)-2-cyano-3-oxo-N-prop-2-enylpropanamide

(2S)-3-(3-chloro-4-methylphenyl)-2-cyano-3-oxo-N-prop-2-enylpropanamide (PubChem CID 98142101) has the molecular formula C14H13ClN2O2 and a molecular weight of 276.72 g/mol. Its IUPAC name is (2S)-3-(3-chloro-4-methylphenyl)-2-cyano-3-oxo-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name(2S)-3-(3-chloro-4-methylphenyl)-2-cyano-3-oxo-N-prop-2-enylpropanamide
PubChem CID98142101
Molecular FormulaC14H13ClN2O2
Molecular Weight276.72 g/mol
Exact Mass276.07
IUPAC Name(2S)-3-(3-chloro-4-methylphenyl)-2-cyano-3-oxo-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)[C@@H](C#N)C(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C14H13ClN2O2/c1-3-6-17-14(19)11(8-16)13(18)10-5-4-9(2)12(15)7-10/h3-5,7,11H,1,6H2,2H3,(H,17,19)/t11-/m0/s1
InChIKeyAIBVIKYKYMCHSH-NSHDSACASA-N
XLogP2.27
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-(3-chloro-4-methylphenyl)-2-cyano-3-oxo-N-prop-2-enylpropanamide
CID 98142100
(2R)-2-cyano-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-oxo-N-prop-2-enylpropanamide
CID 98185532
(2R)-2-cyano-3-oxo-N-prop-2-enyl-3-(3,4,5-trifluorophenyl)propanamide
CID 98361673
(2R)-2-cyano-3-oxo-N-prop-2-enyl-3-(4-prop-2-ynoxyphenyl)propanamide
CID 98347651
(2R)-2-cyano-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-oxo-N-prop-2-enylpropanamide
CID 98472195
(2R)-2-cyano-3-(3,4-dichlorophenyl)-3-oxo-N-phenylpropanamide
CID 98450152
3-chloro-N-cyano-4-methylbenzamide
CID 79194482
2-[(2-chlorophenyl)diazenyl]-2-cyano-N-prop-2-enylacetamide
CID 54117233
3-chloro-N-(1-cyanoethyl)-4-methylbenzamide
CID 63195497
(2S)-2-cyano-3-(3-iodo-4-methylphenyl)-N-methyl-3-oxopropanamide
CID 98361770
1-(3-chloro-4-methylphenyl)-2,2-difluoroethanone
CID 91658558
3-chloro-N-(3-cyanopentan-3-yl)-4-methylbenzamide
CID 55163737

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-chloro-4-methylphenyl)-2-cyano-3-oxo-N-prop-2-enylpropanamide?
The IUPAC name of (2S)-3-(3-chloro-4-methylphenyl)-2-cyano-3-oxo-N-prop-2-enylpropanamide (CID 98142101) is (2S)-3-(3-chloro-4-methylphenyl)-2-cyano-3-oxo-N-prop-2-enylpropanamide.
What is the SMILES notation for (2S)-3-(3-chloro-4-methylphenyl)-2-cyano-3-oxo-N-prop-2-enylpropanamide?
The canonical SMILES for (2S)-3-(3-chloro-4-methylphenyl)-2-cyano-3-oxo-N-prop-2-enylpropanamide is C=CCNC(=O)[C@@H](C#N)C(=O)c1ccc(C)c(Cl)c1.
What is the InChIKey of (2S)-3-(3-chloro-4-methylphenyl)-2-cyano-3-oxo-N-prop-2-enylpropanamide?
The InChIKey is AIBVIKYKYMCHSH-NSHDSACASA-N. The full InChI is InChI=1S/C14H13ClN2O2/c1-3-6-17-14(19)11(8-16)13(18)10-5-4-9(2)12(15)7-10/h3-5,7,11H,1,6H2,2H3,(H,17,19)/t11-/m0/s1.
What are the key properties of (2S)-3-(3-chloro-4-methylphenyl)-2-cyano-3-oxo-N-prop-2-enylpropanamide?
(2S)-3-(3-chloro-4-methylphenyl)-2-cyano-3-oxo-N-prop-2-enylpropanamide has a molecular weight of 276.72 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-chloro-4-methylphenyl)-2-cyano-3-oxo-N-prop-2-enylpropanamide is sourced from PubChem (CID 98142101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).