3-(3-chloroanilino)-N-methyl-2-oxobut-3-enamide

C11H11ClN2O2 — CID 166687512

IUPAC3-(3-chloroanilino)-N-methyl-2-oxobut-3-enamide
SMILESC=C(Nc1cccc(Cl)c1)C(=O)C(=O)NC
InChIInChI=1S/C11H11ClN2O2/c1-7(10(15)11(16)13-2)14-9-5-3-4-8(12)6-9/h3-6,14H,1H2,2H3,(H,13,16)
InChIKeyOWNCPXFINPWPQI-UHFFFAOYSA-N
MW238.67 g/mol
LogP1.58
Rot. Bonds4

About 3-(3-chloroanilino)-N-methyl-2-oxobut-3-enamide

3-(3-chloroanilino)-N-methyl-2-oxobut-3-enamide (PubChem CID 166687512) has the molecular formula C11H11ClN2O2 and a molecular weight of 238.67 g/mol. Its IUPAC name is 3-(3-chloroanilino)-N-methyl-2-oxobut-3-enamide.

Molecular Properties

Compound Name3-(3-chloroanilino)-N-methyl-2-oxobut-3-enamide
PubChem CID166687512
Molecular FormulaC11H11ClN2O2
Molecular Weight238.67 g/mol
Exact Mass238.05
IUPAC Name3-(3-chloroanilino)-N-methyl-2-oxobut-3-enamide
SMILESC=C(Nc1cccc(Cl)c1)C(=O)C(=O)NC
InChIInChI=1S/C11H11ClN2O2/c1-7(10(15)11(16)13-2)14-9-5-3-4-8(12)6-9/h3-6,14H,1H2,2H3,(H,13,16)
InChIKeyOWNCPXFINPWPQI-UHFFFAOYSA-N
XLogP1.58
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3-chloroanilino)-N-methyl-2-oxobut-3-enamide 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

N'-(3-acetamidophenyl)-N-(3-chlorophenyl)oxamide
CID 108516501
N-(3-chlorophenyl)-N'-(3,5-dichlorophenyl)oxamide
CID 108516544
ethyl 2-(3-chloroanilino)prop-2-enoate
CID 150837034
N-(3-chlorophenyl)acetamide;N-phenylacetamide
CID 160915382
methyl N-(3-chlorophenyl)carbamate
CID 16529
N,N'-bis(3-chlorophenyl)pentanediamide
CID 1011389
N-(3-chlorophenyl)-1-methylphosphanylformamide
CID 138970843
N-(3-chlorophenyl)-4-(methylamino)butanamide
CID 60843448
4-N-(3-chlorophenyl)-1-N-methylpiperazine-1,4-dicarboxamide
CID 23932887
(2S)-2-chloro-N-(3-chlorophenyl)propanamide
CID 2404784
N'-(3-chlorophenyl)-N-(4-propan-2-ylphenyl)oxamide
CID 44996296
N'-(3-chlorophenyl)-N-[3-(dimethylamino)phenyl]oxamide
CID 108516523

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloroanilino)-N-methyl-2-oxobut-3-enamide?
The IUPAC name of 3-(3-chloroanilino)-N-methyl-2-oxobut-3-enamide (CID 166687512) is 3-(3-chloroanilino)-N-methyl-2-oxobut-3-enamide.
What is the SMILES notation for 3-(3-chloroanilino)-N-methyl-2-oxobut-3-enamide?
The canonical SMILES for 3-(3-chloroanilino)-N-methyl-2-oxobut-3-enamide is C=C(Nc1cccc(Cl)c1)C(=O)C(=O)NC.
What is the InChIKey of 3-(3-chloroanilino)-N-methyl-2-oxobut-3-enamide?
The InChIKey is OWNCPXFINPWPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2/c1-7(10(15)11(16)13-2)14-9-5-3-4-8(12)6-9/h3-6,14H,1H2,2H3,(H,13,16).
What are the key properties of 3-(3-chloroanilino)-N-methyl-2-oxobut-3-enamide?
3-(3-chloroanilino)-N-methyl-2-oxobut-3-enamide has a molecular weight of 238.67 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloroanilino)-N-methyl-2-oxobut-3-enamide is sourced from PubChem (CID 166687512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).