2-[(2-chlorophenyl)methylidene]-3-oxobutanamide

C11H10ClNO2 — CID 3496380

IUPAC2-[(2-chlorophenyl)methylidene]-3-oxobutanamide
SMILESCC(=O)C(=Cc1ccccc1Cl)C(N)=O
InChIInChI=1S/C11H10ClNO2/c1-7(14)9(11(13)15)6-8-4-2-3-5-10(8)12/h2-6H,1H3,(H2,13,15)
InChIKeyJKKNMNXSCLYGFG-UHFFFAOYSA-N
MW223.66 g/mol
LogP1.80
Rot. Bonds3

About 2-[(2-chlorophenyl)methylidene]-3-oxobutanamide

2-[(2-chlorophenyl)methylidene]-3-oxobutanamide (PubChem CID 3496380) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylidene]-3-oxobutanamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylidene]-3-oxobutanamide
PubChem CID3496380
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Name2-[(2-chlorophenyl)methylidene]-3-oxobutanamide
SMILESCC(=O)C(=Cc1ccccc1Cl)C(N)=O
InChIInChI=1S/C11H10ClNO2/c1-7(14)9(11(13)15)6-8-4-2-3-5-10(8)12/h2-6H,1H3,(H2,13,15)
InChIKeyJKKNMNXSCLYGFG-UHFFFAOYSA-N
XLogP1.80
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylidene]-3-oxobutanamide?
The IUPAC name of 2-[(2-chlorophenyl)methylidene]-3-oxobutanamide (CID 3496380) is 2-[(2-chlorophenyl)methylidene]-3-oxobutanamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methylidene]-3-oxobutanamide?
The canonical SMILES for 2-[(2-chlorophenyl)methylidene]-3-oxobutanamide is CC(=O)C(=Cc1ccccc1Cl)C(N)=O.
What is the InChIKey of 2-[(2-chlorophenyl)methylidene]-3-oxobutanamide?
The InChIKey is JKKNMNXSCLYGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2/c1-7(14)9(11(13)15)6-8-4-2-3-5-10(8)12/h2-6H,1H3,(H2,13,15).
What are the key properties of 2-[(2-chlorophenyl)methylidene]-3-oxobutanamide?
2-[(2-chlorophenyl)methylidene]-3-oxobutanamide has a molecular weight of 223.66 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylidene]-3-oxobutanamide is sourced from PubChem (CID 3496380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).