N-(5-Chloro-2-methoxyphenyl)-3-oxobutanamide

C11H12ClNO3 — CID 98791

IUPACN-(5-chloro-2-methoxyphenyl)-3-oxobutanamide
SMILESCC(=O)CC(=O)NC1=C(C=CC(=C1)Cl)OC
InChIInChI=1S/C11H12ClNO3/c1-7(14)5-11(15)13-9-6-8(12)3-4-10(9)16-2/h3-4,6H,5H2,1-2H3,(H,13,15)
InChIKeyHSGGSKCDDPPKMD-UHFFFAOYSA-N
MW241.67 g/mol
LogP2.10
Rot. Bonds4

About N-(5-Chloro-2-methoxyphenyl)-3-oxobutanamide

N-(5-Chloro-2-methoxyphenyl)-3-oxobutanamide (PubChem CID 98791) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-3-oxobutanamide.

Molecular Properties

Compound NameN-(5-Chloro-2-methoxyphenyl)-3-oxobutanamide
PubChem CID98791
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC NameN-(5-chloro-2-methoxyphenyl)-3-oxobutanamide
SMILESCC(=O)CC(=O)NC1=C(C=CC(=C1)Cl)OC
InChIInChI=1S/C11H12ClNO3/c1-7(14)5-11(15)13-9-6-8(12)3-4-10(9)16-2/h3-4,6H,5H2,1-2H3,(H,13,15)
InChIKeyHSGGSKCDDPPKMD-UHFFFAOYSA-N
XLogP2.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity270

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(5-Chloro-2-methoxyphenyl)-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

Frequently Asked Questions

What is the IUPAC name of N-(5-Chloro-2-methoxyphenyl)-3-oxobutanamide?
The IUPAC name of N-(5-Chloro-2-methoxyphenyl)-3-oxobutanamide (CID 98791) is N-(5-chloro-2-methoxyphenyl)-3-oxobutanamide.
What is the SMILES notation for N-(5-Chloro-2-methoxyphenyl)-3-oxobutanamide?
The canonical SMILES for N-(5-Chloro-2-methoxyphenyl)-3-oxobutanamide is CC(=O)CC(=O)NC1=C(C=CC(=C1)Cl)OC.
What is the InChIKey of N-(5-Chloro-2-methoxyphenyl)-3-oxobutanamide?
The InChIKey is HSGGSKCDDPPKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-7(14)5-11(15)13-9-6-8(12)3-4-10(9)16-2/h3-4,6H,5H2,1-2H3,(H,13,15).
What are the key properties of N-(5-Chloro-2-methoxyphenyl)-3-oxobutanamide?
N-(5-Chloro-2-methoxyphenyl)-3-oxobutanamide has a molecular weight of 241.67 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-Chloro-2-methoxyphenyl)-3-oxobutanamide is sourced from PubChem (CID 98791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).