chromen-2-one;1,4-dioxine

C13H10O4 — CID 175414540

IUPACchromen-2-one;1,4-dioxine
SMILESC1=COC=CO1.O=c1ccc2ccccc2o1
InChIInChI=1S/C9H6O2.C4H4O2/c10-9-6-5-7-3-1-2-4-8(7)11-9;1-2-6-4-3-5-1/h1-6H;1-4H
InChIKeyANNVHJSLJLCKSL-UHFFFAOYSA-N
MW230.22 g/mol
LogP2.77
Rot. Bonds

About chromen-2-one;1,4-dioxine

chromen-2-one;1,4-dioxine (PubChem CID 175414540) has the molecular formula C13H10O4 and a molecular weight of 230.22 g/mol. Its IUPAC name is chromen-2-one;1,4-dioxine.

Molecular Properties

Compound Namechromen-2-one;1,4-dioxine
PubChem CID175414540
Molecular FormulaC13H10O4
Molecular Weight230.22 g/mol
Exact Mass230.06
IUPAC Namechromen-2-one;1,4-dioxine
SMILESC1=COC=CO1.O=c1ccc2ccccc2o1
InChIInChI=1S/C9H6O2.C4H4O2/c10-9-6-5-7-3-1-2-4-8(7)11-9;1-2-6-4-3-5-1/h1-6H;1-4H
InChIKeyANNVHJSLJLCKSL-UHFFFAOYSA-N
XLogP2.77
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chromen-2-one;1,4-dioxine?
The IUPAC name of chromen-2-one;1,4-dioxine (CID 175414540) is chromen-2-one;1,4-dioxine.
What is the SMILES notation for chromen-2-one;1,4-dioxine?
The canonical SMILES for chromen-2-one;1,4-dioxine is C1=COC=CO1.O=c1ccc2ccccc2o1.
What is the InChIKey of chromen-2-one;1,4-dioxine?
The InChIKey is ANNVHJSLJLCKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O2.C4H4O2/c10-9-6-5-7-3-1-2-4-8(7)11-9;1-2-6-4-3-5-1/h1-6H;1-4H.
What are the key properties of chromen-2-one;1,4-dioxine?
chromen-2-one;1,4-dioxine has a molecular weight of 230.22 g/mol, XLogP of 2.77, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chromen-2-one;1,4-dioxine is sourced from PubChem (CID 175414540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).