(Z)-4-(2,4-dichloroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid

C12H11Cl2NO3 — CID 63266947

IUPAC(Z)-4-(2,4-dichloroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H11Cl2NO3/c1-6(7(2)12(17)18)11(16)15-10-4-3-8(13)5-9(10)14/h3-5H,1-2H3,(H,15,16)(H,17,18)/b7-6-
InChIKeyJVDFOBUBOVVCMC-SREVYHEPSA-N
MW288.13 g/mol
LogP3.35
Rot. Bonds3

About (Z)-4-(2,4-dichloroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid

(Z)-4-(2,4-dichloroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 63266947) has the molecular formula C12H11Cl2NO3 and a molecular weight of 288.13 g/mol. Its IUPAC name is (Z)-4-(2,4-dichloroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(2,4-dichloroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID63266947
Molecular FormulaC12H11Cl2NO3
Molecular Weight288.13 g/mol
Exact Mass287.01
IUPAC Name(Z)-4-(2,4-dichloroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H11Cl2NO3/c1-6(7(2)12(17)18)11(16)15-10-4-3-8(13)5-9(10)14/h3-5H,1-2H3,(H,15,16)(H,17,18)/b7-6-
InChIKeyJVDFOBUBOVVCMC-SREVYHEPSA-N
XLogP3.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.13
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-dichlorophenyl)-N'-(3,5-dimethylphenyl)oxamide
CID 108502902
4-[(4-bromo-2-chlorophenyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992025
N-(2,4-dichlorophenyl)-3-methylbut-2-enamide
CID 19177474
N-(2-amino-4-methylphenyl)-N'-(2,4-dichlorophenyl)oxamide
CID 108502956
N-(2,4-dichlorophenyl)propanamide
CID 923083
4-(2,6-dichloroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 77067975
1-(2,4-dichlorophenyl)-3-hydroxyurea
CID 4295489
2,2-dichloro-N-(2,4-dichlorophenyl)propanamide
CID 521736
(2R)-N-(2,4-dichlorophenyl)-2-methyloxirane-2-carboxamide
CID 7067086
1-(2,4-dichlorophenyl)-3-(2-methylphenyl)urea
CID 6470856
N-cyclopropyl-N'-(2,4-dichlorophenyl)oxamide
CID 108502911
4-[(3-carboxy-2-methylbut-2-enoyl)amino]-3-methylbenzoic acid
CID 76993169

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(2,4-dichloroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(2,4-dichloroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid (CID 63266947) is (Z)-4-(2,4-dichloroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(2,4-dichloroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(2,4-dichloroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid is C/C(C(=O)O)=C(\C)C(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of (Z)-4-(2,4-dichloroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is JVDFOBUBOVVCMC-SREVYHEPSA-N. The full InChI is InChI=1S/C12H11Cl2NO3/c1-6(7(2)12(17)18)11(16)15-10-4-3-8(13)5-9(10)14/h3-5H,1-2H3,(H,15,16)(H,17,18)/b7-6-.
What are the key properties of (Z)-4-(2,4-dichloroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
(Z)-4-(2,4-dichloroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 288.13 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2,4-dichloroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 63266947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).