1,2-bis(4-chlorophenyl)ethane-1,2-dione

C14H8Cl2O2 — CID 18946

IUPAC1,2-bis(4-chlorophenyl)ethane-1,2-dione
SMILESO=C(C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C14H8Cl2O2/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8H
InChIKeyXMAWUPHYEABFDR-UHFFFAOYSA-N
MW279.12 g/mol
LogP4.06
Rot. Bonds3

About 1,2-bis(4-chlorophenyl)ethane-1,2-dione

1,2-bis(4-chlorophenyl)ethane-1,2-dione (PubChem CID 18946) has the molecular formula C14H8Cl2O2 and a molecular weight of 279.12 g/mol. Its IUPAC name is 1,2-bis(4-chlorophenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1,2-bis(4-chlorophenyl)ethane-1,2-dione
PubChem CID18946
Molecular FormulaC14H8Cl2O2
Molecular Weight279.12 g/mol
Exact Mass277.99
IUPAC Name1,2-bis(4-chlorophenyl)ethane-1,2-dione
SMILESO=C(C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C14H8Cl2O2/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8H
InChIKeyXMAWUPHYEABFDR-UHFFFAOYSA-N
XLogP4.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.12
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(4-chlorophenyl)ethane-1,2-dione?
The IUPAC name of 1,2-bis(4-chlorophenyl)ethane-1,2-dione (CID 18946) is 1,2-bis(4-chlorophenyl)ethane-1,2-dione.
What is the SMILES notation for 1,2-bis(4-chlorophenyl)ethane-1,2-dione?
The canonical SMILES for 1,2-bis(4-chlorophenyl)ethane-1,2-dione is O=C(C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 1,2-bis(4-chlorophenyl)ethane-1,2-dione?
The InChIKey is XMAWUPHYEABFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2O2/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8H.
What are the key properties of 1,2-bis(4-chlorophenyl)ethane-1,2-dione?
1,2-bis(4-chlorophenyl)ethane-1,2-dione has a molecular weight of 279.12 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(4-chlorophenyl)ethane-1,2-dione is sourced from PubChem (CID 18946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).