4-oxocyclohexa-2,5-dien-1-olate

C6H5O2- — CID 101124823

IUPAC4-oxocyclohexa-2,5-dien-1-olate
SMILESO=C1C=CC([O-])C=C1
InChIInChI=1S/C6H5O2/c7-5-1-2-6(8)4-3-5/h1-5H/q-1
InChIKeyTZPLFCQLECADPH-UHFFFAOYSA-N
MW109.10 g/mol
LogP-0.59
Rot. Bonds

About 4-oxocyclohexa-2,5-dien-1-olate

4-oxocyclohexa-2,5-dien-1-olate (PubChem CID 101124823) has the molecular formula C6H5O2- and a molecular weight of 109.10 g/mol. Its IUPAC name is 4-oxocyclohexa-2,5-dien-1-olate.

Molecular Properties

Compound Name4-oxocyclohexa-2,5-dien-1-olate
PubChem CID101124823
Molecular FormulaC6H5O2-
Molecular Weight109.10 g/mol
Exact Mass109.03
IUPAC Name4-oxocyclohexa-2,5-dien-1-olate
SMILESO=C1C=CC([O-])C=C1
InChIInChI=1S/C6H5O2/c7-5-1-2-6(8)4-3-5/h1-5H/q-1
InChIKeyTZPLFCQLECADPH-UHFFFAOYSA-N
XLogP-0.59
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.10
LogP ≤ 5-0.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Hydroxycyclohexa-2,5-dien-1-one
CID 20320
3-Fluoro-4-hydroxycyclohexa-2,5-dien-1-one
CID 145995105
4-Methoxycyclohexa-2,5-dien-1-one
CID 12917213
Lithium 4-oxocyclohexa-2,5-dien-1-olate
CID 58300948
(4Z,7Z)-3H-dioxocin-6-one
CID 87535992
3-methyl-3H-1,2-dioxin-6-one
CID 88210974
4-Tert-butylperoxycyclohexa-2,5-dien-1-one
CID 88461084
3H-dioxocin-6-one
CID 91443861
(4Z)-3H-dioxocin-6-one
CID 173102175
4-Hydroperoxycyclohexa-2,5-dien-1-one
CID 101042958
(4-Hydroxycyclohexa-2,5-dien-1-ylidene)oxidanium
CID 101423418
4-(4-Oxocyclohexa-2,5-dien-1-yl)peroxycyclohexa-2,5-dien-1-one
CID 101914637

Frequently Asked Questions

What is the IUPAC name of 4-oxocyclohexa-2,5-dien-1-olate?
The IUPAC name of 4-oxocyclohexa-2,5-dien-1-olate (CID 101124823) is 4-oxocyclohexa-2,5-dien-1-olate.
What is the SMILES notation for 4-oxocyclohexa-2,5-dien-1-olate?
The canonical SMILES for 4-oxocyclohexa-2,5-dien-1-olate is O=C1C=CC([O-])C=C1.
What is the InChIKey of 4-oxocyclohexa-2,5-dien-1-olate?
The InChIKey is TZPLFCQLECADPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5O2/c7-5-1-2-6(8)4-3-5/h1-5H/q-1.
What are the key properties of 4-oxocyclohexa-2,5-dien-1-olate?
4-oxocyclohexa-2,5-dien-1-olate has a molecular weight of 109.10 g/mol, XLogP of -0.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxocyclohexa-2,5-dien-1-olate is sourced from PubChem (CID 101124823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).