(E)-4-(4-chloro-N-methylanilino)-4-oxobut-2-enoic acid

C11H10ClNO3 — CID 115177102

IUPAC(E)-4-(4-chloro-N-methylanilino)-4-oxobut-2-enoic acid
SMILESCN(C(=O)/C=C/C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C11H10ClNO3/c1-13(10(14)6-7-11(15)16)9-4-2-8(12)3-5-9/h2-7H,1H3,(H,15,16)/b7-6+
InChIKeySUIWEYOXZGBQHY-VOTSOKGWSA-N
MW239.66 g/mol
LogP1.94
Rot. Bonds3

About (E)-4-(4-chloro-N-methylanilino)-4-oxobut-2-enoic acid

(E)-4-(4-chloro-N-methylanilino)-4-oxobut-2-enoic acid (PubChem CID 115177102) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is (E)-4-(4-chloro-N-methylanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-chloro-N-methylanilino)-4-oxobut-2-enoic acid
PubChem CID115177102
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Name(E)-4-(4-chloro-N-methylanilino)-4-oxobut-2-enoic acid
SMILESCN(C(=O)/C=C/C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C11H10ClNO3/c1-13(10(14)6-7-11(15)16)9-4-2-8(12)3-5-9/h2-7H,1H3,(H,15,16)/b7-6+
InChIKeySUIWEYOXZGBQHY-VOTSOKGWSA-N
XLogP1.94
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-4-(4-chloro-N-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-chlorophenyl)-methylcarbamoyl]-methylcarbamic acid
CID 70531059
(E)-4-(4-ethoxy-N-methylanilino)-4-oxobut-2-enoic acid
CID 115177127
4-[chloro-[(4-chlorophenyl)methyl]amino]-4-oxobut-2-enoic acid
CID 173144984
2-chloro-N-(4-chlorophenyl)-N-methylacetamide
CID 12603569
1-benzyl-3-(4-chlorophenyl)-1,3-dimethylurea
CID 102087600
4-[4-chloro-2-[(2-chloro-3-hydroxyphenyl)methyl]-N-methylanilino]-4-oxobut-2-enoic acid
CID 67879457
(E)-4-(4-chlorophenyl)-N,N-dimethyl-4-oxobut-2-enamide
CID 13067056
4-(4-chloro-N-methylanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 115165254
(E)-4-(4-chlorophenoxy)-4-oxobut-2-enoic acid
CID 6439541
N-(4-chlorophenyl)-N-methyl-3-oxo-3-phenylpropanamide
CID 4255555
(E)-4-[(4-chlorophenyl)methyl-methylamino]but-2-enoic acid
CID 62341552
1-[(4-chlorophenyl)methyl]-1,3-dimethyl-3-phenylurea
CID 580681

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-chloro-N-methylanilino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(4-chloro-N-methylanilino)-4-oxobut-2-enoic acid (CID 115177102) is (E)-4-(4-chloro-N-methylanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(4-chloro-N-methylanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(4-chloro-N-methylanilino)-4-oxobut-2-enoic acid is CN(C(=O)/C=C/C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of (E)-4-(4-chloro-N-methylanilino)-4-oxobut-2-enoic acid?
The InChIKey is SUIWEYOXZGBQHY-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H10ClNO3/c1-13(10(14)6-7-11(15)16)9-4-2-8(12)3-5-9/h2-7H,1H3,(H,15,16)/b7-6+.
What are the key properties of (E)-4-(4-chloro-N-methylanilino)-4-oxobut-2-enoic acid?
(E)-4-(4-chloro-N-methylanilino)-4-oxobut-2-enoic acid has a molecular weight of 239.66 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-chloro-N-methylanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 115177102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).