2,3-dimethoxy-5-methyl(513C)cyclohexa-2,5-diene-1,4-dione

C9H10O4 — CID 102024509

IUPAC2,3-dimethoxy-5-methyl(513C)cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)[13C](C)=CC1=O
InChIInChI=1S/C9H10O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4H,1-3H3/i5+1
InChIKeyUIXPTCZPFCVOQF-HOSYLAQJSA-N
MW183.17 g/mol
LogP0.59
Rot. Bonds2

About 2,3-dimethoxy-5-methyl(513C)cyclohexa-2,5-diene-1,4-dione

2,3-dimethoxy-5-methyl(513C)cyclohexa-2,5-diene-1,4-dione (PubChem CID 102024509) has the molecular formula C9H10O4 and a molecular weight of 183.17 g/mol. Its IUPAC name is 2,3-dimethoxy-5-methyl(513C)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3-dimethoxy-5-methyl(513C)cyclohexa-2,5-diene-1,4-dione
PubChem CID102024509
Molecular FormulaC9H10O4
Molecular Weight183.17 g/mol
Exact Mass183.06
IUPAC Name2,3-dimethoxy-5-methyl(513C)cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)[13C](C)=CC1=O
InChIInChI=1S/C9H10O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4H,1-3H3/i5+1
InChIKeyUIXPTCZPFCVOQF-HOSYLAQJSA-N
XLogP0.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.17
LogP ≤ 50.59
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'}

Analyze 2,3-dimethoxy-5-methyl(513C)cyclohexa-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

Related Compounds

2,3-dimethoxy-5-(trideuteriomethyl)cyclohexa-2,5-diene-1,4-dione
CID 10559424
3-bromo-2-methoxy-5-methylcyclohexa-2,5-diene-1,4-dione
CID 642461
2,3-dimethoxy-5-methyl-4-methylidenecyclohexa-2,5-dien-1-one
CID 145481857
2-deuterio-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 46850868
5-hydroxy-2-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 10583219
5-butyl-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
CID 24973737
9,10-dimethoxy-2-methylanthracene-1,4-dione
CID 14283285
3-methoxy-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione
CID 102204926
2-(1-methoxyethylidene)-4-methylcyclopent-4-ene-1,3-dione
CID 58700604
2-methylnaphthalene-1,4-dione
CID 102070817
2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione
CID 58876314
5-(4-aminophenyl)sulfanyl-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
CID 10446994

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-5-methyl(513C)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3-dimethoxy-5-methyl(513C)cyclohexa-2,5-diene-1,4-dione (CID 102024509) is 2,3-dimethoxy-5-methyl(513C)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3-dimethoxy-5-methyl(513C)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3-dimethoxy-5-methyl(513C)cyclohexa-2,5-diene-1,4-dione is COC1=C(OC)C(=O)[13C](C)=CC1=O.
What is the InChIKey of 2,3-dimethoxy-5-methyl(513C)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is UIXPTCZPFCVOQF-HOSYLAQJSA-N. The full InChI is InChI=1S/C9H10O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4H,1-3H3/i5+1.
What are the key properties of 2,3-dimethoxy-5-methyl(513C)cyclohexa-2,5-diene-1,4-dione?
2,3-dimethoxy-5-methyl(513C)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 183.17 g/mol, XLogP of 0.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-5-methyl(513C)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 102024509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).