3H-chromene-2,7-dione

C9H6O3 — CID 66990839

IUPAC3H-chromene-2,7-dione
SMILESO=C1C=CC2=CCC(=O)OC2=C1
InChIInChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-3,5H,4H2
InChIKeyONGROQXPKGPPRD-UHFFFAOYSA-N
MW162.14 g/mol
LogP0.88
Rot. Bonds

About 3H-chromene-2,7-dione

3H-chromene-2,7-dione (PubChem CID 66990839) has the molecular formula C9H6O3 and a molecular weight of 162.14 g/mol. Its IUPAC name is 3H-chromene-2,7-dione.

Molecular Properties

Compound Name3H-chromene-2,7-dione
PubChem CID66990839
Molecular FormulaC9H6O3
Molecular Weight162.14 g/mol
Exact Mass162.03
IUPAC Name3H-chromene-2,7-dione
SMILESO=C1C=CC2=CCC(=O)OC2=C1
InChIInChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-3,5H,4H2
InChIKeyONGROQXPKGPPRD-UHFFFAOYSA-N
XLogP0.88
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 ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3H-chromene-2,7-dione?
The IUPAC name of 3H-chromene-2,7-dione (CID 66990839) is 3H-chromene-2,7-dione.
What is the SMILES notation for 3H-chromene-2,7-dione?
The canonical SMILES for 3H-chromene-2,7-dione is O=C1C=CC2=CCC(=O)OC2=C1.
What is the InChIKey of 3H-chromene-2,7-dione?
The InChIKey is ONGROQXPKGPPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-3,5H,4H2.
What are the key properties of 3H-chromene-2,7-dione?
3H-chromene-2,7-dione has a molecular weight of 162.14 g/mol, XLogP of 0.88, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-chromene-2,7-dione is sourced from PubChem (CID 66990839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).