(E)-2-chloro-4-(3-chloroanilino)-4-oxobut-2-enoic acid

C10H7Cl2NO3 — CID 169488723

IUPAC(E)-2-chloro-4-(3-chloroanilino)-4-oxobut-2-enoic acid
SMILESO=C(/C=C(/Cl)C(=O)O)Nc1cccc(Cl)c1
InChIInChI=1S/C10H7Cl2NO3/c11-6-2-1-3-7(4-6)13-9(14)5-8(12)10(15)16/h1-5H,(H,13,14)(H,15,16)/b8-5+
InChIKeyTWFGLOFDOSFLLJ-VMPITWQZSA-N
MW260.08 g/mol
LogP2.49
Rot. Bonds3

About (E)-2-chloro-4-(3-chloroanilino)-4-oxobut-2-enoic acid

(E)-2-chloro-4-(3-chloroanilino)-4-oxobut-2-enoic acid (PubChem CID 169488723) has the molecular formula C10H7Cl2NO3 and a molecular weight of 260.08 g/mol. Its IUPAC name is (E)-2-chloro-4-(3-chloroanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-2-chloro-4-(3-chloroanilino)-4-oxobut-2-enoic acid
PubChem CID169488723
Molecular FormulaC10H7Cl2NO3
Molecular Weight260.08 g/mol
Exact Mass258.98
IUPAC Name(E)-2-chloro-4-(3-chloroanilino)-4-oxobut-2-enoic acid
SMILESO=C(/C=C(/Cl)C(=O)O)Nc1cccc(Cl)c1
InChIInChI=1S/C10H7Cl2NO3/c11-6-2-1-3-7(4-6)13-9(14)5-8(12)10(15)16/h1-5H,(H,13,14)(H,15,16)/b8-5+
InChIKeyTWFGLOFDOSFLLJ-VMPITWQZSA-N
XLogP2.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.08
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-2-chloro-4-(3-chloroanilino)-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

(Z)-4-(3-chloroanilino)-2-hydroxy-4-oxobut-2-enoic acid
CID 54727747
(Z)-3-(3-chloroanilino)-N-(3-chlorophenyl)-4,4,4-trifluorobut-2-enamide
CID 110272456
(E)-3,5-diamino-N-(3-chlorophenyl)-4,5-diiminopent-2-enamide
CID 142932815
(E)-but-2-enedioic acid;(3-chlorophenyl)carbamic acid
CID 162332923
N-(3-chlorophenyl)acetamide;N-phenylacetamide
CID 160915382
N,N'-bis(3-chlorophenyl)pentanediamide
CID 1011389
2,2-dichloroethenyl N-(3-chlorophenyl)carbamate
CID 14150192
N-(3-chlorophenyl)-N'-(3,5-dichlorophenyl)oxamide
CID 108516544
(E)-4-[4-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid
CID 124658145
1-N-(3-chlorophenyl)-2-N-phenylcyclopropane-1,2-dicarboxamide
CID 109140819
3-(2-chlorophenyl)-N-(3-chlorophenyl)prop-2-enamide
CID 692536
methyl N-(3-chlorophenyl)carbamate
CID 16529

Frequently Asked Questions

What is the IUPAC name of (E)-2-chloro-4-(3-chloroanilino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-2-chloro-4-(3-chloroanilino)-4-oxobut-2-enoic acid (CID 169488723) is (E)-2-chloro-4-(3-chloroanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-2-chloro-4-(3-chloroanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-2-chloro-4-(3-chloroanilino)-4-oxobut-2-enoic acid is O=C(/C=C(/Cl)C(=O)O)Nc1cccc(Cl)c1.
What is the InChIKey of (E)-2-chloro-4-(3-chloroanilino)-4-oxobut-2-enoic acid?
The InChIKey is TWFGLOFDOSFLLJ-VMPITWQZSA-N. The full InChI is InChI=1S/C10H7Cl2NO3/c11-6-2-1-3-7(4-6)13-9(14)5-8(12)10(15)16/h1-5H,(H,13,14)(H,15,16)/b8-5+.
What are the key properties of (E)-2-chloro-4-(3-chloroanilino)-4-oxobut-2-enoic acid?
(E)-2-chloro-4-(3-chloroanilino)-4-oxobut-2-enoic acid has a molecular weight of 260.08 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-chloro-4-(3-chloroanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 169488723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).