(2Z)-2-[(3,5-dichlorophenyl)methylidene]-3-oxobutanal

C11H8Cl2O2 — CID 142107316

IUPAC(2Z)-2-[(3,5-dichlorophenyl)methylidene]-3-oxobutanal
SMILESCC(=O)/C(C=O)=C\c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C11H8Cl2O2/c1-7(15)9(6-14)2-8-3-10(12)5-11(13)4-8/h2-6H,1H3/b9-2-
InChIKeyVYGINJMBDWHKJZ-MBXJOHMKSA-N
MW243.09 g/mol
LogP3.16
Rot. Bonds3

About (2Z)-2-[(3,5-dichlorophenyl)methylidene]-3-oxobutanal

(2Z)-2-[(3,5-dichlorophenyl)methylidene]-3-oxobutanal (PubChem CID 142107316) has the molecular formula C11H8Cl2O2 and a molecular weight of 243.09 g/mol. Its IUPAC name is (2Z)-2-[(3,5-dichlorophenyl)methylidene]-3-oxobutanal.

Molecular Properties

Compound Name(2Z)-2-[(3,5-dichlorophenyl)methylidene]-3-oxobutanal
PubChem CID142107316
Molecular FormulaC11H8Cl2O2
Molecular Weight243.09 g/mol
Exact Mass241.99
IUPAC Name(2Z)-2-[(3,5-dichlorophenyl)methylidene]-3-oxobutanal
SMILESCC(=O)/C(C=O)=C\c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C11H8Cl2O2/c1-7(15)9(6-14)2-8-3-10(12)5-11(13)4-8/h2-6H,1H3/b9-2-
InChIKeyVYGINJMBDWHKJZ-MBXJOHMKSA-N
XLogP3.16
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.09
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (2Z)-2-[(3,5-dichlorophenyl)methylidene]-3-oxobutanal?
The IUPAC name of (2Z)-2-[(3,5-dichlorophenyl)methylidene]-3-oxobutanal (CID 142107316) is (2Z)-2-[(3,5-dichlorophenyl)methylidene]-3-oxobutanal.
What is the SMILES notation for (2Z)-2-[(3,5-dichlorophenyl)methylidene]-3-oxobutanal?
The canonical SMILES for (2Z)-2-[(3,5-dichlorophenyl)methylidene]-3-oxobutanal is CC(=O)/C(C=O)=C\c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (2Z)-2-[(3,5-dichlorophenyl)methylidene]-3-oxobutanal?
The InChIKey is VYGINJMBDWHKJZ-MBXJOHMKSA-N. The full InChI is InChI=1S/C11H8Cl2O2/c1-7(15)9(6-14)2-8-3-10(12)5-11(13)4-8/h2-6H,1H3/b9-2-.
What are the key properties of (2Z)-2-[(3,5-dichlorophenyl)methylidene]-3-oxobutanal?
(2Z)-2-[(3,5-dichlorophenyl)methylidene]-3-oxobutanal has a molecular weight of 243.09 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3,5-dichlorophenyl)methylidene]-3-oxobutanal is sourced from PubChem (CID 142107316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).