3H-chromene-2,5-dione

C9H6O3 — CID 19899665

IUPAC3H-chromene-2,5-dione
SMILESO=C1CC=C2C(=O)C=CC=C2O1
InChIInChI=1S/C9H6O3/c10-7-2-1-3-8-6(7)4-5-9(11)12-8/h1-4H,5H2
InChIKeyKYRJCQVWCHDCSP-UHFFFAOYSA-N
MW162.14 g/mol
LogP0.88
Rot. Bonds

About 3H-chromene-2,5-dione

3H-chromene-2,5-dione (PubChem CID 19899665) has the molecular formula C9H6O3 and a molecular weight of 162.14 g/mol. Its IUPAC name is 3H-chromene-2,5-dione.

Molecular Properties

Compound Name3H-chromene-2,5-dione
PubChem CID19899665
Molecular FormulaC9H6O3
Molecular Weight162.14 g/mol
Exact Mass162.03
IUPAC Name3H-chromene-2,5-dione
SMILESO=C1CC=C2C(=O)C=CC=C2O1
InChIInChI=1S/C9H6O3/c10-7-2-1-3-8-6(7)4-5-9(11)12-8/h1-4H,5H2
InChIKeyKYRJCQVWCHDCSP-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-2,5-dione?
The IUPAC name of 3H-chromene-2,5-dione (CID 19899665) is 3H-chromene-2,5-dione.
What is the SMILES notation for 3H-chromene-2,5-dione?
The canonical SMILES for 3H-chromene-2,5-dione is O=C1CC=C2C(=O)C=CC=C2O1.
What is the InChIKey of 3H-chromene-2,5-dione?
The InChIKey is KYRJCQVWCHDCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O3/c10-7-2-1-3-8-6(7)4-5-9(11)12-8/h1-4H,5H2.
What are the key properties of 3H-chromene-2,5-dione?
3H-chromene-2,5-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-2,5-dione is sourced from PubChem (CID 19899665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).