(E)-4-(2,6-dichloro-3-methylanilino)-4-oxobut-2-enoic acid

C11H9Cl2NO3 — CID 43396215

IUPAC(E)-4-(2,6-dichloro-3-methylanilino)-4-oxobut-2-enoic acid
SMILESCc1ccc(Cl)c(NC(=O)/C=C/C(=O)O)c1Cl
InChIInChI=1S/C11H9Cl2NO3/c1-6-2-3-7(12)11(10(6)13)14-8(15)4-5-9(16)17/h2-5H,1H3,(H,14,15)(H,16,17)/b5-4+
InChIKeyGCZRBUUIKBFTMD-SNAWJCMRSA-N
MW274.10 g/mol
LogP2.88
Rot. Bonds3

About (E)-4-(2,6-dichloro-3-methylanilino)-4-oxobut-2-enoic acid

(E)-4-(2,6-dichloro-3-methylanilino)-4-oxobut-2-enoic acid (PubChem CID 43396215) has the molecular formula C11H9Cl2NO3 and a molecular weight of 274.10 g/mol. Its IUPAC name is (E)-4-(2,6-dichloro-3-methylanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2,6-dichloro-3-methylanilino)-4-oxobut-2-enoic acid
PubChem CID43396215
Molecular FormulaC11H9Cl2NO3
Molecular Weight274.10 g/mol
Exact Mass273.00
IUPAC Name(E)-4-(2,6-dichloro-3-methylanilino)-4-oxobut-2-enoic acid
SMILESCc1ccc(Cl)c(NC(=O)/C=C/C(=O)O)c1Cl
InChIInChI=1S/C11H9Cl2NO3/c1-6-2-3-7(12)11(10(6)13)14-8(15)4-5-9(16)17/h2-5H,1H3,(H,14,15)(H,16,17)/b5-4+
InChIKeyGCZRBUUIKBFTMD-SNAWJCMRSA-N
XLogP2.88
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.10
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-4-(2,6-dichloro-3-methylanilino)-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-chloro-4,6-dimethylanilino)-4-oxobut-2-enoic acid
CID 1238732
3-(2,6-dichloro-3-methylanilino)-3-oxopropanoic acid
CID 62231070
6-(2,6-dichloro-3-methylanilino)-6-oxohexanoic acid
CID 43529433
(E)-4-(5-chloro-2-methylanilino)-4-oxobut-2-enoic acid
CID 710513
(Z)-4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]-2,3,5,6-tetramethylanilino]-4-oxobut-2-enoic acid
CID 5383911
(E)-4-(3-chloro-2-methylanilino)-4-oxobut-2-enoic acid
CID 2143440
5-bromo-N-(2,6-dichloro-3-methylphenyl)pentanamide
CID 107907179
(Z)-4-(2,4-dihydroxy-6-methylanilino)-4-oxobut-2-enoic acid
CID 144523283
2-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]amino]-2-methylpropanoic acid
CID 65263564
N-(2,6-dichloro-3-methylphenyl)-4-fluorobenzamide
CID 60628486
2-(tert-butylamino)-N-(2,6-dichloro-3-methylphenyl)acetamide
CID 27149947
2-amino-N-(2,6-dichloro-3-methylphenyl)-2-ethylbutanamide
CID 79809129

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,6-dichloro-3-methylanilino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(2,6-dichloro-3-methylanilino)-4-oxobut-2-enoic acid (CID 43396215) is (E)-4-(2,6-dichloro-3-methylanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(2,6-dichloro-3-methylanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(2,6-dichloro-3-methylanilino)-4-oxobut-2-enoic acid is Cc1ccc(Cl)c(NC(=O)/C=C/C(=O)O)c1Cl.
What is the InChIKey of (E)-4-(2,6-dichloro-3-methylanilino)-4-oxobut-2-enoic acid?
The InChIKey is GCZRBUUIKBFTMD-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H9Cl2NO3/c1-6-2-3-7(12)11(10(6)13)14-8(15)4-5-9(16)17/h2-5H,1H3,(H,14,15)(H,16,17)/b5-4+.
What are the key properties of (E)-4-(2,6-dichloro-3-methylanilino)-4-oxobut-2-enoic acid?
(E)-4-(2,6-dichloro-3-methylanilino)-4-oxobut-2-enoic acid has a molecular weight of 274.10 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,6-dichloro-3-methylanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 43396215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).