(3E)-3-[(2,6-dichlorophenyl)methylidene]oxolan-2-one

C11H8Cl2O2 — CID 171376642

IUPAC(3E)-3-[(2,6-dichlorophenyl)methylidene]oxolan-2-one
SMILESO=C1OCC/C1=C\c1c(Cl)cccc1Cl
InChIInChI=1S/C11H8Cl2O2/c12-9-2-1-3-10(13)8(9)6-7-4-5-15-11(7)14/h1-3,6H,4-5H2/b7-6+
InChIKeyAEZZDKRXRZOHDK-VOTSOKGWSA-N
MW243.09 g/mol
LogP3.32
Rot. Bonds1

About (3E)-3-[(2,6-dichlorophenyl)methylidene]oxolan-2-one

(3E)-3-[(2,6-dichlorophenyl)methylidene]oxolan-2-one (PubChem CID 171376642) has the molecular formula C11H8Cl2O2 and a molecular weight of 243.09 g/mol. Its IUPAC name is (3E)-3-[(2,6-dichlorophenyl)methylidene]oxolan-2-one.

Molecular Properties

Compound Name(3E)-3-[(2,6-dichlorophenyl)methylidene]oxolan-2-one
PubChem CID171376642
Molecular FormulaC11H8Cl2O2
Molecular Weight243.09 g/mol
Exact Mass241.99
IUPAC Name(3E)-3-[(2,6-dichlorophenyl)methylidene]oxolan-2-one
SMILESO=C1OCC/C1=C\c1c(Cl)cccc1Cl
InChIInChI=1S/C11H8Cl2O2/c12-9-2-1-3-10(13)8(9)6-7-4-5-15-11(7)14/h1-3,6H,4-5H2/b7-6+
InChIKeyAEZZDKRXRZOHDK-VOTSOKGWSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.09
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2,6-dichlorophenyl)methylidene]oxolan-2-one?
The IUPAC name of (3E)-3-[(2,6-dichlorophenyl)methylidene]oxolan-2-one (CID 171376642) is (3E)-3-[(2,6-dichlorophenyl)methylidene]oxolan-2-one.
What is the SMILES notation for (3E)-3-[(2,6-dichlorophenyl)methylidene]oxolan-2-one?
The canonical SMILES for (3E)-3-[(2,6-dichlorophenyl)methylidene]oxolan-2-one is O=C1OCC/C1=C\c1c(Cl)cccc1Cl.
What is the InChIKey of (3E)-3-[(2,6-dichlorophenyl)methylidene]oxolan-2-one?
The InChIKey is AEZZDKRXRZOHDK-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H8Cl2O2/c12-9-2-1-3-10(13)8(9)6-7-4-5-15-11(7)14/h1-3,6H,4-5H2/b7-6+.
What are the key properties of (3E)-3-[(2,6-dichlorophenyl)methylidene]oxolan-2-one?
(3E)-3-[(2,6-dichlorophenyl)methylidene]oxolan-2-one has a molecular weight of 243.09 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2,6-dichlorophenyl)methylidene]oxolan-2-one is sourced from PubChem (CID 171376642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).