4-hydroxychromen-2-one

C9H6O3 — CID 54682930

IUPAC4-hydroxychromen-2-one
SMILESO=c1cc(O)c2ccccc2o1
InChIInChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H
InChIKeyVXIXUWQIVKSKSA-UHFFFAOYSA-N
MW162.14 g/mol
LogP1.50
Rot. Bonds

About 4-hydroxychromen-2-one

4-hydroxychromen-2-one (PubChem CID 54682930) has the molecular formula C9H6O3 and a molecular weight of 162.14 g/mol. Its IUPAC name is 4-hydroxychromen-2-one.

Molecular Properties

Compound Name4-hydroxychromen-2-one
PubChem CID54682930
Molecular FormulaC9H6O3
Molecular Weight162.14 g/mol
Exact Mass162.03
IUPAC Name4-hydroxychromen-2-one
SMILESO=c1cc(O)c2ccccc2o1
InChIInChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H
InChIKeyVXIXUWQIVKSKSA-UHFFFAOYSA-N
XLogP1.50
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.14
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Aspirin
CID 2244
Coumarin
CID 323
Dicoumarol
CID 54676038
Phenprocoumon
CID 54680692
4-Methylumbelliferone
CID 5280567
6-Methylcoumarin
CID 7092
Phenyl Salicylate
CID 8361
5,7-Dimethoxycoumarin
CID 2775
Umbelliferone
CID 5281426
Methylumbelliferone
CID 10748
3-Hydroxycoumarin
CID 13650
o-Cresyl acetate
CID 10778

Frequently Asked Questions

What is the IUPAC name of 4-hydroxychromen-2-one?
The IUPAC name of 4-hydroxychromen-2-one (CID 54682930) is 4-hydroxychromen-2-one.
What is the SMILES notation for 4-hydroxychromen-2-one?
The canonical SMILES for 4-hydroxychromen-2-one is O=c1cc(O)c2ccccc2o1.
What is the InChIKey of 4-hydroxychromen-2-one?
The InChIKey is VXIXUWQIVKSKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H.
What are the key properties of 4-hydroxychromen-2-one?
4-hydroxychromen-2-one has a molecular weight of 162.14 g/mol, XLogP of 1.50, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxychromen-2-one is sourced from PubChem (CID 54682930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).