(2Z,4E)-6-chloro-1-hydroxy-1,6-dioxohexa-2,4-dien-2-olate

C6H4ClO4- — CID 135398053

IUPAC(2Z,4E)-6-chloro-1-hydroxy-1,6-dioxohexa-2,4-dien-2-olate
SMILESO=C(Cl)/C=C/C=C(\[O-])C(=O)O
InChIInChI=1S/C6H5ClO4/c7-5(9)3-1-2-4(8)6(10)11/h1-3,8H,(H,10,11)/p-1/b3-1+,4-2-
InChIKeyCYWRXIILQMXSGY-TZFCGSKZSA-M
MW175.55 g/mol
LogP-0.36
Rot. Bonds3

About (2Z,4E)-6-chloro-1-hydroxy-1,6-dioxohexa-2,4-dien-2-olate

(2Z,4E)-6-chloro-1-hydroxy-1,6-dioxohexa-2,4-dien-2-olate (PubChem CID 135398053) has the molecular formula C6H4ClO4- and a molecular weight of 175.55 g/mol. Its IUPAC name is (2Z,4E)-6-chloro-1-hydroxy-1,6-dioxohexa-2,4-dien-2-olate.

Molecular Properties

Compound Name(2Z,4E)-6-chloro-1-hydroxy-1,6-dioxohexa-2,4-dien-2-olate
PubChem CID135398053
Molecular FormulaC6H4ClO4-
Molecular Weight175.55 g/mol
Exact Mass174.98
IUPAC Name(2Z,4E)-6-chloro-1-hydroxy-1,6-dioxohexa-2,4-dien-2-olate
SMILESO=C(Cl)/C=C/C=C(\[O-])C(=O)O
InChIInChI=1S/C6H5ClO4/c7-5(9)3-1-2-4(8)6(10)11/h1-3,8H,(H,10,11)/p-1/b3-1+,4-2-
InChIKeyCYWRXIILQMXSGY-TZFCGSKZSA-M
XLogP-0.36
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.55
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2Z,4E)-6-chloro-1-hydroxy-1,6-dioxohexa-2,4-dien-2-olate with MolForge

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Related Compounds

(2Z,4E)-1-hydroxy-1,6-dioxohepta-2,4-dien-2-olate
CID 54724589
(2Z,4E)-6-chloro-2-hydroxy-6-oxohexa-2,4-dienoic acid
CID 135398054
(2Z,4E)-1-hydroxy-6-methoxy-1,6-dioxohexa-2,4-dien-2-olate
CID 122706191
(5E,7Z)-9-hydroxy-8-oxido-4,9-dioxonona-5,7-dienoate
CID 54689772
(2E)-1-hydroxy-1-oxopenta-2,4-dien-2-olate
CID 54675827
(6E,8E)-10-hydroxy-9-oxido-10-oxodeca-6,8-dienoate
CID 54707971
azane;iron;oxalic acid
CID 87090690
bis(carbonochloridic acid);sulfane
CID 172835301
bis((Z)-but-2-enedioate);copper
CID 172736667
beryllium (Z)-but-2-enedioate
CID 140577680
azane;hydron;2-hydroxy-2-oxoacetate
CID 173005395
disodium;but-2-enedioate;oxalic acid
CID 162123312

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-6-chloro-1-hydroxy-1,6-dioxohexa-2,4-dien-2-olate?
The IUPAC name of (2Z,4E)-6-chloro-1-hydroxy-1,6-dioxohexa-2,4-dien-2-olate (CID 135398053) is (2Z,4E)-6-chloro-1-hydroxy-1,6-dioxohexa-2,4-dien-2-olate.
What is the SMILES notation for (2Z,4E)-6-chloro-1-hydroxy-1,6-dioxohexa-2,4-dien-2-olate?
The canonical SMILES for (2Z,4E)-6-chloro-1-hydroxy-1,6-dioxohexa-2,4-dien-2-olate is O=C(Cl)/C=C/C=C(\[O-])C(=O)O.
What is the InChIKey of (2Z,4E)-6-chloro-1-hydroxy-1,6-dioxohexa-2,4-dien-2-olate?
The InChIKey is CYWRXIILQMXSGY-TZFCGSKZSA-M. The full InChI is InChI=1S/C6H5ClO4/c7-5(9)3-1-2-4(8)6(10)11/h1-3,8H,(H,10,11)/p-1/b3-1+,4-2-.
What are the key properties of (2Z,4E)-6-chloro-1-hydroxy-1,6-dioxohexa-2,4-dien-2-olate?
(2Z,4E)-6-chloro-1-hydroxy-1,6-dioxohexa-2,4-dien-2-olate has a molecular weight of 175.55 g/mol, XLogP of -0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-6-chloro-1-hydroxy-1,6-dioxohexa-2,4-dien-2-olate is sourced from PubChem (CID 135398053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).