(2R)-4-(2,4-dichloroanilino)-4-oxo-2-(prop-2-enylazaniumyl)butanoate

C13H14Cl2N2O3 — CID 7166394

IUPAC(2R)-4-(2,4-dichloroanilino)-4-oxo-2-(prop-2-enylazaniumyl)butanoate
SMILESC=CC[NH2+][C@H](CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)[O-]
InChIInChI=1S/C13H14Cl2N2O3/c1-2-5-16-11(13(19)20)7-12(18)17-10-4-3-8(14)6-9(10)15/h2-4,6,11,16H,1,5,7H2,(H,17,18)(H,19,20)/t11-/m1/s1
InChIKeyOEKHKMMPXUDVNR-LLVKDONJSA-N
MW317.17 g/mol
LogP0.19
Rot. Bonds7

About (2R)-4-(2,4-dichloroanilino)-4-oxo-2-(prop-2-enylazaniumyl)butanoate

(2R)-4-(2,4-dichloroanilino)-4-oxo-2-(prop-2-enylazaniumyl)butanoate (PubChem CID 7166394) has the molecular formula C13H14Cl2N2O3 and a molecular weight of 317.17 g/mol. Its IUPAC name is (2R)-4-(2,4-dichloroanilino)-4-oxo-2-(prop-2-enylazaniumyl)butanoate.

Molecular Properties

Compound Name(2R)-4-(2,4-dichloroanilino)-4-oxo-2-(prop-2-enylazaniumyl)butanoate
PubChem CID7166394
Molecular FormulaC13H14Cl2N2O3
Molecular Weight317.17 g/mol
Exact Mass316.04
IUPAC Name(2R)-4-(2,4-dichloroanilino)-4-oxo-2-(prop-2-enylazaniumyl)butanoate
SMILESC=CC[NH2+][C@H](CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)[O-]
InChIInChI=1S/C13H14Cl2N2O3/c1-2-5-16-11(13(19)20)7-12(18)17-10-4-3-8(14)6-9(10)15/h2-4,6,11,16H,1,5,7H2,(H,17,18)(H,19,20)/t11-/m1/s1
InChIKeyOEKHKMMPXUDVNR-LLVKDONJSA-N
XLogP0.19
TPSA85.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-dichlorophenyl)pent-4-enamide
CID 121218276
(2S)-4-(2,5-dichloroanilino)-4-oxo-2-(propylazaniumyl)butanoate
CID 7166408
(2S)-4-oxo-2-(prop-2-enylazaniumyl)-4-(pyridin-3-ylamino)butanoate
CID 7592760
(2R)-4-(5-chloro-2-methylanilino)-4-oxo-2-(pentylazaniumyl)butanoate
CID 7166341
N-(2,4-dichlorophenyl)propanamide
CID 923083
2-(2,4-dichloroanilino)-N-(2,4-dichlorophenyl)acetamide
CID 54811499
5-chloro-N-(2,4-dichlorophenyl)pentanamide
CID 28727917
(2R)-4-(2,4-difluoroanilino)-4-oxo-2-(propylazaniumyl)butanoate
CID 7592540
N-(4-chlorophenyl)-N'-(2,4-dichlorophenyl)propanediamide
CID 108955063
1-(2,4-dichlorophenyl)-3-ethenylurea
CID 108909057
(2R)-2-(benzylazaniumyl)-4-(5-chloro-2-methoxyanilino)-4-oxobutanoate
CID 7125627
5-(2,4-dichloroanilino)-3,3-dimethyl-5-oxopentanoate
CID 4744778

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2,4-dichloroanilino)-4-oxo-2-(prop-2-enylazaniumyl)butanoate?
The IUPAC name of (2R)-4-(2,4-dichloroanilino)-4-oxo-2-(prop-2-enylazaniumyl)butanoate (CID 7166394) is (2R)-4-(2,4-dichloroanilino)-4-oxo-2-(prop-2-enylazaniumyl)butanoate.
What is the SMILES notation for (2R)-4-(2,4-dichloroanilino)-4-oxo-2-(prop-2-enylazaniumyl)butanoate?
The canonical SMILES for (2R)-4-(2,4-dichloroanilino)-4-oxo-2-(prop-2-enylazaniumyl)butanoate is C=CC[NH2+][C@H](CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)[O-].
What is the InChIKey of (2R)-4-(2,4-dichloroanilino)-4-oxo-2-(prop-2-enylazaniumyl)butanoate?
The InChIKey is OEKHKMMPXUDVNR-LLVKDONJSA-N. The full InChI is InChI=1S/C13H14Cl2N2O3/c1-2-5-16-11(13(19)20)7-12(18)17-10-4-3-8(14)6-9(10)15/h2-4,6,11,16H,1,5,7H2,(H,17,18)(H,19,20)/t11-/m1/s1.
What are the key properties of (2R)-4-(2,4-dichloroanilino)-4-oxo-2-(prop-2-enylazaniumyl)butanoate?
(2R)-4-(2,4-dichloroanilino)-4-oxo-2-(prop-2-enylazaniumyl)butanoate has a molecular weight of 317.17 g/mol, XLogP of 0.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2,4-dichloroanilino)-4-oxo-2-(prop-2-enylazaniumyl)butanoate is sourced from PubChem (CID 7166394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).