N-(4-chlorophenyl)-3-oxobutanamide

C10H10ClNO2 — CID 7587

IUPACN-(4-chlorophenyl)-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C10H10ClNO2/c1-7(13)6-10(14)12-9-4-2-8(11)3-5-9/h2-5H,6H2,1H3,(H,12,14)
InChIKeyJMRJWEJJUKUBEA-UHFFFAOYSA-N
MW211.65 g/mol
LogP2.26
Rot. Bonds3

About N-(4-chlorophenyl)-3-oxobutanamide

N-(4-chlorophenyl)-3-oxobutanamide (PubChem CID 7587) has the molecular formula C10H10ClNO2 and a molecular weight of 211.65 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-oxobutanamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-3-oxobutanamide
PubChem CID7587
Molecular FormulaC10H10ClNO2
Molecular Weight211.65 g/mol
Exact Mass211.04
IUPAC NameN-(4-chlorophenyl)-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C10H10ClNO2/c1-7(13)6-10(14)12-9-4-2-8(11)3-5-9/h2-5H,6H2,1H3,(H,12,14)
InChIKeyJMRJWEJJUKUBEA-UHFFFAOYSA-N
XLogP2.26
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.65
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-3-oxobutanamide?
The IUPAC name of N-(4-chlorophenyl)-3-oxobutanamide (CID 7587) is N-(4-chlorophenyl)-3-oxobutanamide.
What is the SMILES notation for N-(4-chlorophenyl)-3-oxobutanamide?
The canonical SMILES for N-(4-chlorophenyl)-3-oxobutanamide is CC(=O)CC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-3-oxobutanamide?
The InChIKey is JMRJWEJJUKUBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO2/c1-7(13)6-10(14)12-9-4-2-8(11)3-5-9/h2-5H,6H2,1H3,(H,12,14).
What are the key properties of N-(4-chlorophenyl)-3-oxobutanamide?
N-(4-chlorophenyl)-3-oxobutanamide has a molecular weight of 211.65 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-3-oxobutanamide is sourced from PubChem (CID 7587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).