4,4-dichloro-N-methyl-3-oxobutanamide

C5H7Cl2NO2 — CID 57474061

IUPAC4,4-dichloro-N-methyl-3-oxobutanamide
SMILESCNC(=O)CC(=O)C(Cl)Cl
InChIInChI=1S/C5H7Cl2NO2/c1-8-4(10)2-3(9)5(6)7/h5H,2H2,1H3,(H,8,10)
InChIKeyWPIWRURTSHOMHS-UHFFFAOYSA-N
MW184.02 g/mol
LogP0.50
Rot. Bonds3

About 4,4-dichloro-N-methyl-3-oxobutanamide

4,4-dichloro-N-methyl-3-oxobutanamide (PubChem CID 57474061) has the molecular formula C5H7Cl2NO2 and a molecular weight of 184.02 g/mol. Its IUPAC name is 4,4-dichloro-N-methyl-3-oxobutanamide.

Molecular Properties

Compound Name4,4-dichloro-N-methyl-3-oxobutanamide
PubChem CID57474061
Molecular FormulaC5H7Cl2NO2
Molecular Weight184.02 g/mol
Exact Mass182.99
IUPAC Name4,4-dichloro-N-methyl-3-oxobutanamide
SMILESCNC(=O)CC(=O)C(Cl)Cl
InChIInChI=1S/C5H7Cl2NO2/c1-8-4(10)2-3(9)5(6)7/h5H,2H2,1H3,(H,8,10)
InChIKeyWPIWRURTSHOMHS-UHFFFAOYSA-N
XLogP0.50
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.02
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4,4-dichloro-N-methyl-3-oxobutanamide 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

2-chloro-N-methylacetamide;methanamine
CID 162214165
1,1-dichloro-4-methylpentan-2-one
CID 5323818
S-[2-(methylamino)-2-oxoethyl] propanethioate
CID 11708108
1,1-dichloropropan-2-one;1,1,3-trichloropropan-2-one
CID 174888345
N-methylpropanamide;propane
CID 91316585
N-methyl-2-(methylamino)acetamide
CID 2463138
N'-ethyl-N-methylpropanediamide;methane
CID 158978281
(5S)-5-acetamido-N-methyl-4-oxohexanamide
CID 118531983
CID 160664038
CID 160664038
N,N'-dimethylheptanediamide
CID 15166696
N-methyl-2-(sulfanylamino)acetamide
CID 122659165
(2R)-2-chloro-N-methylpropanamide
CID 7130812

Frequently Asked Questions

What is the IUPAC name of 4,4-dichloro-N-methyl-3-oxobutanamide?
The IUPAC name of 4,4-dichloro-N-methyl-3-oxobutanamide (CID 57474061) is 4,4-dichloro-N-methyl-3-oxobutanamide.
What is the SMILES notation for 4,4-dichloro-N-methyl-3-oxobutanamide?
The canonical SMILES for 4,4-dichloro-N-methyl-3-oxobutanamide is CNC(=O)CC(=O)C(Cl)Cl.
What is the InChIKey of 4,4-dichloro-N-methyl-3-oxobutanamide?
The InChIKey is WPIWRURTSHOMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7Cl2NO2/c1-8-4(10)2-3(9)5(6)7/h5H,2H2,1H3,(H,8,10).
What are the key properties of 4,4-dichloro-N-methyl-3-oxobutanamide?
4,4-dichloro-N-methyl-3-oxobutanamide has a molecular weight of 184.02 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dichloro-N-methyl-3-oxobutanamide is sourced from PubChem (CID 57474061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).