2-[(2,4-dichlorophenyl)methylidene]-3-oxobutanamide

C11H9Cl2NO2 — CID 3422919

IUPAC2-[(2,4-dichlorophenyl)methylidene]-3-oxobutanamide
SMILESCC(=O)C(=Cc1ccc(Cl)cc1Cl)C(N)=O
InChIInChI=1S/C11H9Cl2NO2/c1-6(15)9(11(14)16)4-7-2-3-8(12)5-10(7)13/h2-5H,1H3,(H2,14,16)
InChIKeyUUOMTNNVRYLEFQ-UHFFFAOYSA-N
MW258.10 g/mol
LogP2.45
Rot. Bonds3

About 2-[(2,4-dichlorophenyl)methylidene]-3-oxobutanamide

2-[(2,4-dichlorophenyl)methylidene]-3-oxobutanamide (PubChem CID 3422919) has the molecular formula C11H9Cl2NO2 and a molecular weight of 258.10 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methylidene]-3-oxobutanamide.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methylidene]-3-oxobutanamide
PubChem CID3422919
Molecular FormulaC11H9Cl2NO2
Molecular Weight258.10 g/mol
Exact Mass257.00
IUPAC Name2-[(2,4-dichlorophenyl)methylidene]-3-oxobutanamide
SMILESCC(=O)C(=Cc1ccc(Cl)cc1Cl)C(N)=O
InChIInChI=1S/C11H9Cl2NO2/c1-6(15)9(11(14)16)4-7-2-3-8(12)5-10(7)13/h2-5H,1H3,(H2,14,16)
InChIKeyUUOMTNNVRYLEFQ-UHFFFAOYSA-N
XLogP2.45
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.10
LogP ≤ 52.45
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-[(2,4-dichlorophenyl)methylidene]-3-oxobutanamide?
The IUPAC name of 2-[(2,4-dichlorophenyl)methylidene]-3-oxobutanamide (CID 3422919) is 2-[(2,4-dichlorophenyl)methylidene]-3-oxobutanamide.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methylidene]-3-oxobutanamide?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methylidene]-3-oxobutanamide is CC(=O)C(=Cc1ccc(Cl)cc1Cl)C(N)=O.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methylidene]-3-oxobutanamide?
The InChIKey is UUOMTNNVRYLEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2NO2/c1-6(15)9(11(14)16)4-7-2-3-8(12)5-10(7)13/h2-5H,1H3,(H2,14,16).
What are the key properties of 2-[(2,4-dichlorophenyl)methylidene]-3-oxobutanamide?
2-[(2,4-dichlorophenyl)methylidene]-3-oxobutanamide has a molecular weight of 258.10 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methylidene]-3-oxobutanamide is sourced from PubChem (CID 3422919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).