2,3-dimethoxy-5,6-dioxocyclohexa-1,3-diene-1-carbaldehyde

C9H8O5 — CID 101141525

IUPAC2,3-dimethoxy-5,6-dioxocyclohexa-1,3-diene-1-carbaldehyde
SMILESCOC1=CC(=O)C(=O)C(C=O)=C1OC
InChIInChI=1S/C9H8O5/c1-13-7-3-6(11)8(12)5(4-10)9(7)14-2/h3-4H,1-2H3
InChIKeyJNSVXUZCUJSKAO-UHFFFAOYSA-N
MW196.16 g/mol
LogP-0.23
Rot. Bonds3

About 2,3-dimethoxy-5,6-dioxocyclohexa-1,3-diene-1-carbaldehyde

2,3-dimethoxy-5,6-dioxocyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 101141525) has the molecular formula C9H8O5 and a molecular weight of 196.16 g/mol. Its IUPAC name is 2,3-dimethoxy-5,6-dioxocyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name2,3-dimethoxy-5,6-dioxocyclohexa-1,3-diene-1-carbaldehyde
PubChem CID101141525
Molecular FormulaC9H8O5
Molecular Weight196.16 g/mol
Exact Mass196.04
IUPAC Name2,3-dimethoxy-5,6-dioxocyclohexa-1,3-diene-1-carbaldehyde
SMILESCOC1=CC(=O)C(=O)C(C=O)=C1OC
InChIInChI=1S/C9H8O5/c1-13-7-3-6(11)8(12)5(4-10)9(7)14-2/h3-4H,1-2H3
InChIKeyJNSVXUZCUJSKAO-UHFFFAOYSA-N
XLogP-0.23
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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 2,3-dimethoxy-5,6-dioxocyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 2,3-dimethoxy-5,6-dioxocyclohexa-1,3-diene-1-carbaldehyde (CID 101141525) is 2,3-dimethoxy-5,6-dioxocyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 2,3-dimethoxy-5,6-dioxocyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 2,3-dimethoxy-5,6-dioxocyclohexa-1,3-diene-1-carbaldehyde is COC1=CC(=O)C(=O)C(C=O)=C1OC.
What is the InChIKey of 2,3-dimethoxy-5,6-dioxocyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is JNSVXUZCUJSKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O5/c1-13-7-3-6(11)8(12)5(4-10)9(7)14-2/h3-4H,1-2H3.
What are the key properties of 2,3-dimethoxy-5,6-dioxocyclohexa-1,3-diene-1-carbaldehyde?
2,3-dimethoxy-5,6-dioxocyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 196.16 g/mol, XLogP of -0.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-5,6-dioxocyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 101141525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).