5-methoxyiminocyclohepta-3,6-diene-1,2-dione

C8H7NO3 — CID 25213651

IUPAC5-methoxyiminocyclohepta-3,6-diene-1,2-dione
SMILESCON=C1C=CC(=O)C(=O)C=C1
InChIInChI=1S/C8H7NO3/c1-12-9-6-2-4-7(10)8(11)5-3-6/h2-5H,1H3
InChIKeyLAYWFZSZMFZJAZ-UHFFFAOYSA-N
MW165.15 g/mol
LogP0.25
Rot. Bonds1

About 5-methoxyiminocyclohepta-3,6-diene-1,2-dione

5-methoxyiminocyclohepta-3,6-diene-1,2-dione (PubChem CID 25213651) has the molecular formula C8H7NO3 and a molecular weight of 165.15 g/mol. Its IUPAC name is 5-methoxyiminocyclohepta-3,6-diene-1,2-dione.

Molecular Properties

Compound Name5-methoxyiminocyclohepta-3,6-diene-1,2-dione
PubChem CID25213651
Molecular FormulaC8H7NO3
Molecular Weight165.15 g/mol
Exact Mass165.04
IUPAC Name5-methoxyiminocyclohepta-3,6-diene-1,2-dione
SMILESCON=C1C=CC(=O)C(=O)C=C1
InChIInChI=1S/C8H7NO3/c1-12-9-6-2-4-7(10)8(11)5-3-6/h2-5H,1H3
InChIKeyLAYWFZSZMFZJAZ-UHFFFAOYSA-N
XLogP0.25
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxyiminocyclohepta-3,6-diene-1,2-dione?
The IUPAC name of 5-methoxyiminocyclohepta-3,6-diene-1,2-dione (CID 25213651) is 5-methoxyiminocyclohepta-3,6-diene-1,2-dione.
What is the SMILES notation for 5-methoxyiminocyclohepta-3,6-diene-1,2-dione?
The canonical SMILES for 5-methoxyiminocyclohepta-3,6-diene-1,2-dione is CON=C1C=CC(=O)C(=O)C=C1.
What is the InChIKey of 5-methoxyiminocyclohepta-3,6-diene-1,2-dione?
The InChIKey is LAYWFZSZMFZJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3/c1-12-9-6-2-4-7(10)8(11)5-3-6/h2-5H,1H3.
What are the key properties of 5-methoxyiminocyclohepta-3,6-diene-1,2-dione?
5-methoxyiminocyclohepta-3,6-diene-1,2-dione has a molecular weight of 165.15 g/mol, XLogP of 0.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxyiminocyclohepta-3,6-diene-1,2-dione is sourced from PubChem (CID 25213651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).