3-hydroxy-4-methoxycyclohexa-3,5-diene-1,2-dione

C7H6O4 — CID 67312111

IUPAC3-hydroxy-4-methoxycyclohexa-3,5-diene-1,2-dione
SMILESCOC1=C(O)C(=O)C(=O)C=C1
InChIInChI=1S/C7H6O4/c1-11-5-3-2-4(8)6(9)7(5)10/h2-3,10H,1H3
InChIKeyBQLNFMACDICTLN-UHFFFAOYSA-N
MW154.12 g/mol
LogP0.11
Rot. Bonds1

About 3-hydroxy-4-methoxycyclohexa-3,5-diene-1,2-dione

3-hydroxy-4-methoxycyclohexa-3,5-diene-1,2-dione (PubChem CID 67312111) has the molecular formula C7H6O4 and a molecular weight of 154.12 g/mol. Its IUPAC name is 3-hydroxy-4-methoxycyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name3-hydroxy-4-methoxycyclohexa-3,5-diene-1,2-dione
PubChem CID67312111
Molecular FormulaC7H6O4
Molecular Weight154.12 g/mol
Exact Mass154.03
IUPAC Name3-hydroxy-4-methoxycyclohexa-3,5-diene-1,2-dione
SMILESCOC1=C(O)C(=O)C(=O)C=C1
InChIInChI=1S/C7H6O4/c1-11-5-3-2-4(8)6(9)7(5)10/h2-3,10H,1H3
InChIKeyBQLNFMACDICTLN-UHFFFAOYSA-N
XLogP0.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-methoxycyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 3-hydroxy-4-methoxycyclohexa-3,5-diene-1,2-dione (CID 67312111) is 3-hydroxy-4-methoxycyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 3-hydroxy-4-methoxycyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 3-hydroxy-4-methoxycyclohexa-3,5-diene-1,2-dione is COC1=C(O)C(=O)C(=O)C=C1.
What is the InChIKey of 3-hydroxy-4-methoxycyclohexa-3,5-diene-1,2-dione?
The InChIKey is BQLNFMACDICTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O4/c1-11-5-3-2-4(8)6(9)7(5)10/h2-3,10H,1H3.
What are the key properties of 3-hydroxy-4-methoxycyclohexa-3,5-diene-1,2-dione?
3-hydroxy-4-methoxycyclohexa-3,5-diene-1,2-dione has a molecular weight of 154.12 g/mol, XLogP of 0.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-methoxycyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 67312111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).