2,6-dimethoxycyclohexa-2,5-diene-1,4-dione;hydrochloride

C8H9ClO4 — CID 172805370

IUPAC2,6-dimethoxycyclohexa-2,5-diene-1,4-dione;hydrochloride
SMILESCOC1=CC(=O)C=C(OC)C1=O.Cl
InChIInChI=1S/C8H8O4.ClH/c1-11-6-3-5(9)4-7(12-2)8(6)10;/h3-4H,1-2H3;1H
InChIKeyRKYLTYUCVKECKP-UHFFFAOYSA-N
MW204.61 g/mol
LogP0.62
Rot. Bonds2

About 2,6-dimethoxycyclohexa-2,5-diene-1,4-dione;hydrochloride

2,6-dimethoxycyclohexa-2,5-diene-1,4-dione;hydrochloride (PubChem CID 172805370) has the molecular formula C8H9ClO4 and a molecular weight of 204.61 g/mol. Its IUPAC name is 2,6-dimethoxycyclohexa-2,5-diene-1,4-dione;hydrochloride.

Molecular Properties

Compound Name2,6-dimethoxycyclohexa-2,5-diene-1,4-dione;hydrochloride
PubChem CID172805370
Molecular FormulaC8H9ClO4
Molecular Weight204.61 g/mol
Exact Mass204.02
IUPAC Name2,6-dimethoxycyclohexa-2,5-diene-1,4-dione;hydrochloride
SMILESCOC1=CC(=O)C=C(OC)C1=O.Cl
InChIInChI=1S/C8H8O4.ClH/c1-11-6-3-5(9)4-7(12-2)8(6)10;/h3-4H,1-2H3;1H
InChIKeyRKYLTYUCVKECKP-UHFFFAOYSA-N
XLogP0.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.61
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

2-butyl-6-methoxycyclohexa-2,5-diene-1,4-dione
CID 3017085
2-methoxy-6-prop-2-enylcyclohexa-2,5-diene-1,4-dione
CID 5001295
2,6-dimethoxy-4-propylidenecyclohexa-2,5-dien-1-one
CID 11084737
2,6-dimethoxy-4-methylcyclohexa-2,5-dien-1-one
CID 142171284
6-methoxycyclohex-5-ene-1,2,4-trione
CID 123691379
2-methoxy-6-(octoxymethyl)cyclohexa-2,5-diene-1,4-dione
CID 11780922
2-methoxy-6-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione
CID 11100077
2-[(Z)-heptadec-10-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
CID 5318483
(NZ)-N-(2-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 6324713
4-[3-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-4-hydroxy-2-(hydroxymethyl)butylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one
CID 72826079
2-methoxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione
CID 11724955
(5E,6E)-5,6-di(ethylidene)-4-methoxycyclohex-3-ene-1,2-dione
CID 89131286

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxycyclohexa-2,5-diene-1,4-dione;hydrochloride?
The IUPAC name of 2,6-dimethoxycyclohexa-2,5-diene-1,4-dione;hydrochloride (CID 172805370) is 2,6-dimethoxycyclohexa-2,5-diene-1,4-dione;hydrochloride.
What is the SMILES notation for 2,6-dimethoxycyclohexa-2,5-diene-1,4-dione;hydrochloride?
The canonical SMILES for 2,6-dimethoxycyclohexa-2,5-diene-1,4-dione;hydrochloride is COC1=CC(=O)C=C(OC)C1=O.Cl.
What is the InChIKey of 2,6-dimethoxycyclohexa-2,5-diene-1,4-dione;hydrochloride?
The InChIKey is RKYLTYUCVKECKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4.ClH/c1-11-6-3-5(9)4-7(12-2)8(6)10;/h3-4H,1-2H3;1H.
What are the key properties of 2,6-dimethoxycyclohexa-2,5-diene-1,4-dione;hydrochloride?
2,6-dimethoxycyclohexa-2,5-diene-1,4-dione;hydrochloride has a molecular weight of 204.61 g/mol, XLogP of 0.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxycyclohexa-2,5-diene-1,4-dione;hydrochloride is sourced from PubChem (CID 172805370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).