2H-chromene-5,8-dione

C9H6O3 — CID 70426916

IUPAC2H-chromene-5,8-dione
SMILESO=C1C=CC(=O)C2=C1C=CCO2
InChIInChI=1S/C9H6O3/c10-7-3-4-8(11)9-6(7)2-1-5-12-9/h1-4H,5H2
InChIKeyJAYFRKWMENDRRB-UHFFFAOYSA-N
MW162.14 g/mol
LogP0.53
Rot. Bonds

About 2H-chromene-5,8-dione

2H-chromene-5,8-dione (PubChem CID 70426916) has the molecular formula C9H6O3 and a molecular weight of 162.14 g/mol. Its IUPAC name is 2H-chromene-5,8-dione.

Molecular Properties

Compound Name2H-chromene-5,8-dione
PubChem CID70426916
Molecular FormulaC9H6O3
Molecular Weight162.14 g/mol
Exact Mass162.03
IUPAC Name2H-chromene-5,8-dione
SMILESO=C1C=CC(=O)C2=C1C=CCO2
InChIInChI=1S/C9H6O3/c10-7-3-4-8(11)9-6(7)2-1-5-12-9/h1-4H,5H2
InChIKeyJAYFRKWMENDRRB-UHFFFAOYSA-N
XLogP0.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.14
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2H-chromene-5,8-dione?
The IUPAC name of 2H-chromene-5,8-dione (CID 70426916) is 2H-chromene-5,8-dione.
What is the SMILES notation for 2H-chromene-5,8-dione?
The canonical SMILES for 2H-chromene-5,8-dione is O=C1C=CC(=O)C2=C1C=CCO2.
What is the InChIKey of 2H-chromene-5,8-dione?
The InChIKey is JAYFRKWMENDRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O3/c10-7-3-4-8(11)9-6(7)2-1-5-12-9/h1-4H,5H2.
What are the key properties of 2H-chromene-5,8-dione?
2H-chromene-5,8-dione has a molecular weight of 162.14 g/mol, XLogP of 0.53, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-chromene-5,8-dione is sourced from PubChem (CID 70426916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).