2-deuterio-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

C9H10O4 — CID 46850868

IUPAC2-deuterio-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILES[2H]C1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C9H10O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4H,1-3H3/i4D
InChIKeyUIXPTCZPFCVOQF-QYKNYGDISA-N
MW183.18 g/mol
LogP0.59
Rot. Bonds2

About 2-deuterio-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

2-deuterio-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 46850868) has the molecular formula C9H10O4 and a molecular weight of 183.18 g/mol. Its IUPAC name is 2-deuterio-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-deuterio-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID46850868
Molecular FormulaC9H10O4
Molecular Weight183.18 g/mol
Exact Mass183.06
IUPAC Name2-deuterio-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILES[2H]C1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C9H10O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4H,1-3H3/i4D
InChIKeyUIXPTCZPFCVOQF-QYKNYGDISA-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 ≤ 500183.18
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-deuterio-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-deuterio-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (CID 46850868) is 2-deuterio-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-deuterio-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-deuterio-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is [2H]C1=C(C)C(=O)C(OC)=C(OC)C1=O.
What is the InChIKey of 2-deuterio-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is UIXPTCZPFCVOQF-QYKNYGDISA-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/i4D.
What are the key properties of 2-deuterio-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
2-deuterio-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 183.18 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-deuterio-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 46850868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).