3,4-dihydro-2H-chromene-5,6-dione

C9H8O3 — CID 23084389

IUPAC3,4-dihydro-2H-chromene-5,6-dione
SMILESO=C1C=CC2=C(CCCO2)C1=O
InChIInChI=1S/C9H8O3/c10-7-3-4-8-6(9(7)11)2-1-5-12-8/h3-4H,1-2,5H2
InChIKeyMSZHOVZPHDUBRM-UHFFFAOYSA-N
MW164.16 g/mol
LogP0.76
Rot. Bonds

About 3,4-dihydro-2H-chromene-5,6-dione

3,4-dihydro-2H-chromene-5,6-dione (PubChem CID 23084389) has the molecular formula C9H8O3 and a molecular weight of 164.16 g/mol. Its IUPAC name is 3,4-dihydro-2H-chromene-5,6-dione.

Molecular Properties

Compound Name3,4-dihydro-2H-chromene-5,6-dione
PubChem CID23084389
Molecular FormulaC9H8O3
Molecular Weight164.16 g/mol
Exact Mass164.05
IUPAC Name3,4-dihydro-2H-chromene-5,6-dione
SMILESO=C1C=CC2=C(CCCO2)C1=O
InChIInChI=1S/C9H8O3/c10-7-3-4-8-6(9(7)11)2-1-5-12-8/h3-4H,1-2,5H2
InChIKeyMSZHOVZPHDUBRM-UHFFFAOYSA-N
XLogP0.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', '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 3,4-dihydro-2H-chromene-5,6-dione?
The IUPAC name of 3,4-dihydro-2H-chromene-5,6-dione (CID 23084389) is 3,4-dihydro-2H-chromene-5,6-dione.
What is the SMILES notation for 3,4-dihydro-2H-chromene-5,6-dione?
The canonical SMILES for 3,4-dihydro-2H-chromene-5,6-dione is O=C1C=CC2=C(CCCO2)C1=O.
What is the InChIKey of 3,4-dihydro-2H-chromene-5,6-dione?
The InChIKey is MSZHOVZPHDUBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3/c10-7-3-4-8-6(9(7)11)2-1-5-12-8/h3-4H,1-2,5H2.
What are the key properties of 3,4-dihydro-2H-chromene-5,6-dione?
3,4-dihydro-2H-chromene-5,6-dione has a molecular weight of 164.16 g/mol, XLogP of 0.76, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-chromene-5,6-dione is sourced from PubChem (CID 23084389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).