1-(4-chlorophenyl)-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate

C12H8ClO4- — CID 54675834

IUPAC1-(4-chlorophenyl)-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate
SMILESO=C(O)C(=O)C=CC=C([O-])c1ccc(Cl)cc1
InChIInChI=1S/C12H9ClO4/c13-9-6-4-8(5-7-9)10(14)2-1-3-11(15)12(16)17/h1-7,14H,(H,16,17)/p-1
InChIKeyAIUXSVZNECQYBE-UHFFFAOYSA-M
MW251.65 g/mol
LogP1.25
Rot. Bonds4

About 1-(4-chlorophenyl)-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate

1-(4-chlorophenyl)-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate (PubChem CID 54675834) has the molecular formula C12H8ClO4- and a molecular weight of 251.65 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate.

Molecular Properties

Compound Name1-(4-chlorophenyl)-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate
PubChem CID54675834
Molecular FormulaC12H8ClO4-
Molecular Weight251.65 g/mol
Exact Mass251.01
IUPAC Name1-(4-chlorophenyl)-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate
SMILESO=C(O)C(=O)C=CC=C([O-])c1ccc(Cl)cc1
InChIInChI=1S/C12H9ClO4/c13-9-6-4-8(5-7-9)10(14)2-1-3-11(15)12(16)17/h1-7,14H,(H,16,17)/p-1
InChIKeyAIUXSVZNECQYBE-UHFFFAOYSA-M
XLogP1.25
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.65
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate?
The IUPAC name of 1-(4-chlorophenyl)-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate (CID 54675834) is 1-(4-chlorophenyl)-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate.
What is the SMILES notation for 1-(4-chlorophenyl)-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate?
The canonical SMILES for 1-(4-chlorophenyl)-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate is O=C(O)C(=O)C=CC=C([O-])c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate?
The InChIKey is AIUXSVZNECQYBE-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H9ClO4/c13-9-6-4-8(5-7-9)10(14)2-1-3-11(15)12(16)17/h1-7,14H,(H,16,17)/p-1.
What are the key properties of 1-(4-chlorophenyl)-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate?
1-(4-chlorophenyl)-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate has a molecular weight of 251.65 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate is sourced from PubChem (CID 54675834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).