4-[(1E)-2,3-dihydroxybuta-1,3-dienyl]-5-methyl-3H-pyridine-2,6-dione

C10H11NO4 — CID 170396627

IUPAC4-[(1E)-2,3-dihydroxybuta-1,3-dienyl]-5-methyl-3H-pyridine-2,6-dione
SMILESC=C(O)/C(O)=C\C1=C(C)C(=O)NC(=O)C1
InChIInChI=1S/C10H11NO4/c1-5-7(3-8(13)6(2)12)4-9(14)11-10(5)15/h3,12-13H,2,4H2,1H3,(H,11,14,15)/b8-3+
InChIKeyAZRWXDYDZWFFDO-FPYGCLRLSA-N
MW209.20 g/mol
LogP0.86
Rot. Bonds2

About 4-[(1E)-2,3-dihydroxybuta-1,3-dienyl]-5-methyl-3H-pyridine-2,6-dione

4-[(1E)-2,3-dihydroxybuta-1,3-dienyl]-5-methyl-3H-pyridine-2,6-dione (PubChem CID 170396627) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is 4-[(1E)-2,3-dihydroxybuta-1,3-dienyl]-5-methyl-3H-pyridine-2,6-dione.

Molecular Properties

Compound Name4-[(1E)-2,3-dihydroxybuta-1,3-dienyl]-5-methyl-3H-pyridine-2,6-dione
PubChem CID170396627
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name4-[(1E)-2,3-dihydroxybuta-1,3-dienyl]-5-methyl-3H-pyridine-2,6-dione
SMILESC=C(O)/C(O)=C\C1=C(C)C(=O)NC(=O)C1
InChIInChI=1S/C10H11NO4/c1-5-7(3-8(13)6(2)12)4-9(14)11-10(5)15/h3,12-13H,2,4H2,1H3,(H,11,14,15)/b8-3+
InChIKeyAZRWXDYDZWFFDO-FPYGCLRLSA-N
XLogP0.86
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[(1E)-2,3-dihydroxybuta-1,3-dienyl]-5-methyl-3H-pyridine-2,6-dione?
The IUPAC name of 4-[(1E)-2,3-dihydroxybuta-1,3-dienyl]-5-methyl-3H-pyridine-2,6-dione (CID 170396627) is 4-[(1E)-2,3-dihydroxybuta-1,3-dienyl]-5-methyl-3H-pyridine-2,6-dione.
What is the SMILES notation for 4-[(1E)-2,3-dihydroxybuta-1,3-dienyl]-5-methyl-3H-pyridine-2,6-dione?
The canonical SMILES for 4-[(1E)-2,3-dihydroxybuta-1,3-dienyl]-5-methyl-3H-pyridine-2,6-dione is C=C(O)/C(O)=C\C1=C(C)C(=O)NC(=O)C1.
What is the InChIKey of 4-[(1E)-2,3-dihydroxybuta-1,3-dienyl]-5-methyl-3H-pyridine-2,6-dione?
The InChIKey is AZRWXDYDZWFFDO-FPYGCLRLSA-N. The full InChI is InChI=1S/C10H11NO4/c1-5-7(3-8(13)6(2)12)4-9(14)11-10(5)15/h3,12-13H,2,4H2,1H3,(H,11,14,15)/b8-3+.
What are the key properties of 4-[(1E)-2,3-dihydroxybuta-1,3-dienyl]-5-methyl-3H-pyridine-2,6-dione?
4-[(1E)-2,3-dihydroxybuta-1,3-dienyl]-5-methyl-3H-pyridine-2,6-dione has a molecular weight of 209.20 g/mol, XLogP of 0.86, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E)-2,3-dihydroxybuta-1,3-dienyl]-5-methyl-3H-pyridine-2,6-dione is sourced from PubChem (CID 170396627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).