chromen-2-one

C9H6O2 — CID 323

IUPACchromen-2-one
SMILESO=c1ccc2ccccc2o1
InChIInChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
InChIKeyZYGHJZDHTFUPRJ-UHFFFAOYSA-N
MW146.14 g/mol
LogP1.79
Rot. Bonds

About chromen-2-one

chromen-2-one (PubChem CID 323) has the molecular formula C9H6O2 and a molecular weight of 146.14 g/mol. Its IUPAC name is chromen-2-one.

Molecular Properties

Compound Namechromen-2-one
PubChem CID323
Molecular FormulaC9H6O2
Molecular Weight146.14 g/mol
Exact Mass146.04
IUPAC Namechromen-2-one
SMILESO=c1ccc2ccccc2o1
InChIInChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
InChIKeyZYGHJZDHTFUPRJ-UHFFFAOYSA-N
XLogP1.79
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.14
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Hydroxycoumarin
CID 54682930
Dihydrocoumarin
CID 660
O-Methoxycinnamaldehyde, (E)-
CID 641298
Yangonin
CID 5281575
6-Methylcoumarin
CID 7092
Umbelliferone
CID 5281426
4-Methylphenyl acetate
CID 8797
Auraptene
CID 1550607
5,7-Dimethoxycoumarin
CID 2775
3-Hydroxycoumarin
CID 13650
Methylumbelliferone
CID 10748
Phenyl benzoate
CID 7169

Frequently Asked Questions

What is the IUPAC name of chromen-2-one?
The IUPAC name of chromen-2-one (CID 323) is chromen-2-one.
What is the SMILES notation for chromen-2-one?
The canonical SMILES for chromen-2-one is O=c1ccc2ccccc2o1.
What is the InChIKey of chromen-2-one?
The InChIKey is ZYGHJZDHTFUPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H.
What are the key properties of chromen-2-one?
chromen-2-one has a molecular weight of 146.14 g/mol, XLogP of 1.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chromen-2-one is sourced from PubChem (CID 323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).