2,5-bis(hydroxymethyl)-3-methoxycyclohexa-2,5-diene-1,4-dione

C9H10O5 — CID 71368997

IUPAC2,5-bis(hydroxymethyl)-3-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(CO)C(=O)C=C(CO)C1=O
InChIInChI=1S/C9H10O5/c1-14-9-6(4-11)7(12)2-5(3-10)8(9)13/h2,10-11H,3-4H2,1H3
InChIKeyXQRAJSRDKHRDGZ-UHFFFAOYSA-N
MW198.17 g/mol
LogP-1.05
Rot. Bonds3

About 2,5-bis(hydroxymethyl)-3-methoxycyclohexa-2,5-diene-1,4-dione

2,5-bis(hydroxymethyl)-3-methoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 71368997) has the molecular formula C9H10O5 and a molecular weight of 198.17 g/mol. Its IUPAC name is 2,5-bis(hydroxymethyl)-3-methoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-bis(hydroxymethyl)-3-methoxycyclohexa-2,5-diene-1,4-dione
PubChem CID71368997
Molecular FormulaC9H10O5
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Name2,5-bis(hydroxymethyl)-3-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(CO)C(=O)C=C(CO)C1=O
InChIInChI=1S/C9H10O5/c1-14-9-6(4-11)7(12)2-5(3-10)8(9)13/h2,10-11H,3-4H2,1H3
InChIKeyXQRAJSRDKHRDGZ-UHFFFAOYSA-N
XLogP-1.05
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 5-1.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,5-bis(hydroxymethyl)-3-methoxycyclohexa-2,5-diene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(hydroxymethyl)-3-methoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-bis(hydroxymethyl)-3-methoxycyclohexa-2,5-diene-1,4-dione (CID 71368997) is 2,5-bis(hydroxymethyl)-3-methoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-bis(hydroxymethyl)-3-methoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-bis(hydroxymethyl)-3-methoxycyclohexa-2,5-diene-1,4-dione is COC1=C(CO)C(=O)C=C(CO)C1=O.
What is the InChIKey of 2,5-bis(hydroxymethyl)-3-methoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is XQRAJSRDKHRDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5/c1-14-9-6(4-11)7(12)2-5(3-10)8(9)13/h2,10-11H,3-4H2,1H3.
What are the key properties of 2,5-bis(hydroxymethyl)-3-methoxycyclohexa-2,5-diene-1,4-dione?
2,5-bis(hydroxymethyl)-3-methoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 198.17 g/mol, XLogP of -1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(hydroxymethyl)-3-methoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 71368997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).