5-acetyl-2,4-dihydroxy-6-oxo-N-(3,4,5-trihydroxyphenyl)pyran-3-carboxamide

C14H11NO9 — CID 136610018

IUPAC5-acetyl-2,4-dihydroxy-6-oxo-N-(3,4,5-trihydroxyphenyl)pyran-3-carboxamide
SMILESCC(=O)c1c(O)c(C(=O)Nc2cc(O)c(O)c(O)c2)c(O)oc1=O
InChIInChI=1S/C14H11NO9/c1-4(16)8-11(20)9(14(23)24-13(8)22)12(21)15-5-2-6(17)10(19)7(18)3-5/h2-3,17-20,23H,1H3,(H,15,21)
InChIKeyQVDPFYMGPLOYSZ-UHFFFAOYSA-N
MW337.24 g/mol
LogP0.62
Rot. Bonds3

About 5-acetyl-2,4-dihydroxy-6-oxo-N-(3,4,5-trihydroxyphenyl)pyran-3-carboxamide

5-acetyl-2,4-dihydroxy-6-oxo-N-(3,4,5-trihydroxyphenyl)pyran-3-carboxamide (PubChem CID 136610018) has the molecular formula C14H11NO9 and a molecular weight of 337.24 g/mol. Its IUPAC name is 5-acetyl-2,4-dihydroxy-6-oxo-N-(3,4,5-trihydroxyphenyl)pyran-3-carboxamide.

Molecular Properties

Compound Name5-acetyl-2,4-dihydroxy-6-oxo-N-(3,4,5-trihydroxyphenyl)pyran-3-carboxamide
PubChem CID136610018
Molecular FormulaC14H11NO9
Molecular Weight337.24 g/mol
Exact Mass337.04
IUPAC Name5-acetyl-2,4-dihydroxy-6-oxo-N-(3,4,5-trihydroxyphenyl)pyran-3-carboxamide
SMILESCC(=O)c1c(O)c(C(=O)Nc2cc(O)c(O)c(O)c2)c(O)oc1=O
InChIInChI=1S/C14H11NO9/c1-4(16)8-11(20)9(14(23)24-13(8)22)12(21)15-5-2-6(17)10(19)7(18)3-5/h2-3,17-20,23H,1H3,(H,15,21)
InChIKeyQVDPFYMGPLOYSZ-UHFFFAOYSA-N
XLogP0.62
TPSA177.53 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.24
LogP ≤ 50.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

5-acetyl-2,4-dihydroxy-6-oxo-N-phenylpyran-3-carboxamide
CID 136610051
5-acetyl-2,4-dihydroxy-N-(4-hydroxyphenyl)-6-oxopyran-3-carboxamide
CID 136610060
5-acetyl-2,4-dihydroxy-6-oxo-N-[4-(propanoylamino)phenyl]pyran-3-carboxamide
CID 136610021
3,5-diacetyl-4,6-dihydroxypyran-2-one
CID 135465969
5-acetyl-N-[3-(ethylcarbamoyl)phenyl]-2,4-dihydroxy-6-oxopyran-3-carboxamide
CID 136609998
[4-[(5-acetyl-2,4-dihydroxy-6-oxopyran-3-carbonyl)amino]phenyl] propanoate
CID 136610070
4,6-dihydroxy-3,5-di(propanoyl)pyran-2-one
CID 135721853
4-acetyl-N-(3,4,5-trihydroxyphenyl)piperazine-1-carboxamide
CID 108871726
3-[1-(5-acetyl-4,6-dihydroxy-2-oxopyran-3-yl)ethylideneamino]-N-ethylbenzamide
CID 136502482
N-(3-acetamidophenyl)-2,6-dihydroxybenzamide
CID 103748896
3-acetyl-4-hydroxy-6-(hydroxymethyl)pyran-2-one
CID 54689163
5-acetyl-4,6-dihydroxy-3-(C-methyl-N-undecylcarbonimidoyl)pyran-2-one
CID 135764974

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2,4-dihydroxy-6-oxo-N-(3,4,5-trihydroxyphenyl)pyran-3-carboxamide?
The IUPAC name of 5-acetyl-2,4-dihydroxy-6-oxo-N-(3,4,5-trihydroxyphenyl)pyran-3-carboxamide (CID 136610018) is 5-acetyl-2,4-dihydroxy-6-oxo-N-(3,4,5-trihydroxyphenyl)pyran-3-carboxamide.
What is the SMILES notation for 5-acetyl-2,4-dihydroxy-6-oxo-N-(3,4,5-trihydroxyphenyl)pyran-3-carboxamide?
The canonical SMILES for 5-acetyl-2,4-dihydroxy-6-oxo-N-(3,4,5-trihydroxyphenyl)pyran-3-carboxamide is CC(=O)c1c(O)c(C(=O)Nc2cc(O)c(O)c(O)c2)c(O)oc1=O.
What is the InChIKey of 5-acetyl-2,4-dihydroxy-6-oxo-N-(3,4,5-trihydroxyphenyl)pyran-3-carboxamide?
The InChIKey is QVDPFYMGPLOYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO9/c1-4(16)8-11(20)9(14(23)24-13(8)22)12(21)15-5-2-6(17)10(19)7(18)3-5/h2-3,17-20,23H,1H3,(H,15,21).
What are the key properties of 5-acetyl-2,4-dihydroxy-6-oxo-N-(3,4,5-trihydroxyphenyl)pyran-3-carboxamide?
5-acetyl-2,4-dihydroxy-6-oxo-N-(3,4,5-trihydroxyphenyl)pyran-3-carboxamide has a molecular weight of 337.24 g/mol, XLogP of 0.62, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2,4-dihydroxy-6-oxo-N-(3,4,5-trihydroxyphenyl)pyran-3-carboxamide is sourced from PubChem (CID 136610018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).