(3E)-3-[1-(3,4-dichloroanilino)ethylidene]oxolan-2-one

C12H11Cl2NO2 — CID 46903388

IUPAC(3E)-3-[1-(3,4-dichloroanilino)ethylidene]oxolan-2-one
SMILESC/C(Nc1ccc(Cl)c(Cl)c1)=C1/CCOC1=O
InChIInChI=1S/C12H11Cl2NO2/c1-7(9-4-5-17-12(9)16)15-8-2-3-10(13)11(14)6-8/h2-3,6,15H,4-5H2,1H3/b9-7+
InChIKeyOWYHQEWAZDLFMW-VQHVLOKHSA-N
MW272.13 g/mol
LogP3.63
Rot. Bonds2

About (3E)-3-[1-(3,4-dichloroanilino)ethylidene]oxolan-2-one

(3E)-3-[1-(3,4-dichloroanilino)ethylidene]oxolan-2-one (PubChem CID 46903388) has the molecular formula C12H11Cl2NO2 and a molecular weight of 272.13 g/mol. Its IUPAC name is (3E)-3-[1-(3,4-dichloroanilino)ethylidene]oxolan-2-one.

Molecular Properties

Compound Name(3E)-3-[1-(3,4-dichloroanilino)ethylidene]oxolan-2-one
PubChem CID46903388
Molecular FormulaC12H11Cl2NO2
Molecular Weight272.13 g/mol
Exact Mass271.02
IUPAC Name(3E)-3-[1-(3,4-dichloroanilino)ethylidene]oxolan-2-one
SMILESC/C(Nc1ccc(Cl)c(Cl)c1)=C1/CCOC1=O
InChIInChI=1S/C12H11Cl2NO2/c1-7(9-4-5-17-12(9)16)15-8-2-3-10(13)11(14)6-8/h2-3,6,15H,4-5H2,1H3/b9-7+
InChIKeyOWYHQEWAZDLFMW-VQHVLOKHSA-N
XLogP3.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.13
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[1-(3,4-dichloroanilino)ethylidene]oxolan-2-one?
The IUPAC name of (3E)-3-[1-(3,4-dichloroanilino)ethylidene]oxolan-2-one (CID 46903388) is (3E)-3-[1-(3,4-dichloroanilino)ethylidene]oxolan-2-one.
What is the SMILES notation for (3E)-3-[1-(3,4-dichloroanilino)ethylidene]oxolan-2-one?
The canonical SMILES for (3E)-3-[1-(3,4-dichloroanilino)ethylidene]oxolan-2-one is C/C(Nc1ccc(Cl)c(Cl)c1)=C1/CCOC1=O.
What is the InChIKey of (3E)-3-[1-(3,4-dichloroanilino)ethylidene]oxolan-2-one?
The InChIKey is OWYHQEWAZDLFMW-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H11Cl2NO2/c1-7(9-4-5-17-12(9)16)15-8-2-3-10(13)11(14)6-8/h2-3,6,15H,4-5H2,1H3/b9-7+.
What are the key properties of (3E)-3-[1-(3,4-dichloroanilino)ethylidene]oxolan-2-one?
(3E)-3-[1-(3,4-dichloroanilino)ethylidene]oxolan-2-one has a molecular weight of 272.13 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[1-(3,4-dichloroanilino)ethylidene]oxolan-2-one is sourced from PubChem (CID 46903388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).