4-hydroxy-3-methylchromen-2-one

C10H8O3 — CID 54687016

IUPAC4-hydroxy-3-methylchromen-2-one
SMILESCc1c(O)c2ccccc2oc1=O
InChIInChI=1S/C10H8O3/c1-6-9(11)7-4-2-3-5-8(7)13-10(6)12/h2-5,11H,1H3
InChIKeyRBZSTMCKGZFSOH-UHFFFAOYSA-N
MW176.17 g/mol
LogP1.81
Rot. Bonds

About 4-hydroxy-3-methylchromen-2-one

4-hydroxy-3-methylchromen-2-one (PubChem CID 54687016) has the molecular formula C10H8O3 and a molecular weight of 176.17 g/mol. Its IUPAC name is 4-hydroxy-3-methylchromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-methylchromen-2-one
PubChem CID54687016
Molecular FormulaC10H8O3
Molecular Weight176.17 g/mol
Exact Mass176.05
IUPAC Name4-hydroxy-3-methylchromen-2-one
SMILESCc1c(O)c2ccccc2oc1=O
InChIInChI=1S/C10H8O3/c1-6-9(11)7-4-2-3-5-8(7)13-10(6)12/h2-5,11H,1H3
InChIKeyRBZSTMCKGZFSOH-UHFFFAOYSA-N
XLogP1.81
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 51.81
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

4-hydroxy-3-sulfanylchromen-2-one
CID 54676635
4-hydroxy-3,7-dimethylchromen-2-one
CID 54727939
4-(dimethylamino)-3-methylchromen-2-one
CID 87273287
4-hydroxy-3-(4-hydroxy-2-oxochromen-3-yl)sulfanylchromen-2-one
CID 54703982
3,4-dimethylpyrano[3,2-c]chromene-2,5-dione
CID 23605341
3-ethylsulfanyl-4-hydroxychromen-2-one
CID 86081050
4-hydroxy-3-[(4-methylphenyl)methyl]chromen-2-one
CID 76852674
3-(2,4-dimethylphenyl)-4-hydroxychromen-2-one
CID 54676463
4-hydroxy-3-[3-(4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]chromen-2-one
CID 54677997
3-benzyl-4-hydroxychromen-2-one;ethane
CID 91487265
4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one
CID 54706607
3-benzoyl-4-hydroxychromen-2-one
CID 135407308

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methylchromen-2-one?
The IUPAC name of 4-hydroxy-3-methylchromen-2-one (CID 54687016) is 4-hydroxy-3-methylchromen-2-one.
What is the SMILES notation for 4-hydroxy-3-methylchromen-2-one?
The canonical SMILES for 4-hydroxy-3-methylchromen-2-one is Cc1c(O)c2ccccc2oc1=O.
What is the InChIKey of 4-hydroxy-3-methylchromen-2-one?
The InChIKey is RBZSTMCKGZFSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O3/c1-6-9(11)7-4-2-3-5-8(7)13-10(6)12/h2-5,11H,1H3.
What are the key properties of 4-hydroxy-3-methylchromen-2-one?
4-hydroxy-3-methylchromen-2-one has a molecular weight of 176.17 g/mol, XLogP of 1.81, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methylchromen-2-one is sourced from PubChem (CID 54687016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).