4-chloro-3-oxo-N-phenylbutanamide;hydrochloride

C10H11Cl2NO2 — CID 172827163

IUPAC4-chloro-3-oxo-N-phenylbutanamide;hydrochloride
SMILESCl.O=C(CCl)CC(=O)Nc1ccccc1
InChIInChI=1S/C10H10ClNO2.ClH/c11-7-9(13)6-10(14)12-8-4-2-1-3-5-8;/h1-5H,6-7H2,(H,12,14);1H
InChIKeyVAKWISNMEABPCI-UHFFFAOYSA-N
MW248.11 g/mol
LogP2.24
Rot. Bonds4

About 4-chloro-3-oxo-N-phenylbutanamide;hydrochloride

4-chloro-3-oxo-N-phenylbutanamide;hydrochloride (PubChem CID 172827163) has the molecular formula C10H11Cl2NO2 and a molecular weight of 248.11 g/mol. Its IUPAC name is 4-chloro-3-oxo-N-phenylbutanamide;hydrochloride.

Molecular Properties

Compound Name4-chloro-3-oxo-N-phenylbutanamide;hydrochloride
PubChem CID172827163
Molecular FormulaC10H11Cl2NO2
Molecular Weight248.11 g/mol
Exact Mass247.02
IUPAC Name4-chloro-3-oxo-N-phenylbutanamide;hydrochloride
SMILESCl.O=C(CCl)CC(=O)Nc1ccccc1
InChIInChI=1S/C10H10ClNO2.ClH/c11-7-9(13)6-10(14)12-8-4-2-1-3-5-8;/h1-5H,6-7H2,(H,12,14);1H
InChIKeyVAKWISNMEABPCI-UHFFFAOYSA-N
XLogP2.24
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.11
LogP ≤ 52.24
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-chloro-3-oxo-N-phenylbutanamide;hydrochloride 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

3-oxo-N-phenylbutanamide
CID 161275903
N'-hydroxy-N-phenylpropanediamide
CID 20721653
2-chloro-N-(phenylcarbamoyl)acetamide
CID 10976790
5-(4-chlorophenyl)-3,5-dioxo-N-phenylpentanamide
CID 45103866
3-anilino-N-phenyl-3-sulfanylidenepropanamide
CID 2771545
acetic acid;3-oxo-N-phenylbutanamide
CID 160598921
(2-anilino-2-oxoethyl)sulfanium
CID 153278909
N-(4-butoxyphenyl)-4-chloro-3-oxobutanamide
CID 86085485
4-chloro-N-(4-heptylphenyl)-3-oxobutanamide
CID 86085625
N,N'-bis(4-chlorophenyl)-3-oxopentanediamide
CID 12654887
2-chloro-N-[3-[(2-chloroacetyl)amino]phenyl]acetamide
CID 3742979
3-fluoro-N-phenylpropanamide
CID 70366284

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-oxo-N-phenylbutanamide;hydrochloride?
The IUPAC name of 4-chloro-3-oxo-N-phenylbutanamide;hydrochloride (CID 172827163) is 4-chloro-3-oxo-N-phenylbutanamide;hydrochloride.
What is the SMILES notation for 4-chloro-3-oxo-N-phenylbutanamide;hydrochloride?
The canonical SMILES for 4-chloro-3-oxo-N-phenylbutanamide;hydrochloride is Cl.O=C(CCl)CC(=O)Nc1ccccc1.
What is the InChIKey of 4-chloro-3-oxo-N-phenylbutanamide;hydrochloride?
The InChIKey is VAKWISNMEABPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO2.ClH/c11-7-9(13)6-10(14)12-8-4-2-1-3-5-8;/h1-5H,6-7H2,(H,12,14);1H.
What are the key properties of 4-chloro-3-oxo-N-phenylbutanamide;hydrochloride?
4-chloro-3-oxo-N-phenylbutanamide;hydrochloride has a molecular weight of 248.11 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-oxo-N-phenylbutanamide;hydrochloride is sourced from PubChem (CID 172827163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).