4-hydroxy-3-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-6-methylpyran-2-one

C10H13NO4 — CID 137279190

IUPAC4-hydroxy-3-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-6-methylpyran-2-one
SMILESC/C(=N\CCO)c1c(O)cc(C)oc1=O
InChIInChI=1S/C10H13NO4/c1-6-5-8(13)9(10(14)15-6)7(2)11-3-4-12/h5,12-13H,3-4H2,1-2H3/b11-7+
InChIKeyBKBMEVPFOYUBGE-YRNVUSSQSA-N
MW211.22 g/mol
LogP0.46
Rot. Bonds3

About 4-hydroxy-3-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-6-methylpyran-2-one

4-hydroxy-3-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-6-methylpyran-2-one (PubChem CID 137279190) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 4-hydroxy-3-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-6-methylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-6-methylpyran-2-one
PubChem CID137279190
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name4-hydroxy-3-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-6-methylpyran-2-one
SMILESC/C(=N\CCO)c1c(O)cc(C)oc1=O
InChIInChI=1S/C10H13NO4/c1-6-5-8(13)9(10(14)15-6)7(2)11-3-4-12/h5,12-13H,3-4H2,1-2H3/b11-7+
InChIKeyBKBMEVPFOYUBGE-YRNVUSSQSA-N
XLogP0.46
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-6-methylpyran-2-one?
The IUPAC name of 4-hydroxy-3-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-6-methylpyran-2-one (CID 137279190) is 4-hydroxy-3-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-6-methylpyran-2-one.
What is the SMILES notation for 4-hydroxy-3-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-6-methylpyran-2-one?
The canonical SMILES for 4-hydroxy-3-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-6-methylpyran-2-one is C/C(=N\CCO)c1c(O)cc(C)oc1=O.
What is the InChIKey of 4-hydroxy-3-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-6-methylpyran-2-one?
The InChIKey is BKBMEVPFOYUBGE-YRNVUSSQSA-N. The full InChI is InChI=1S/C10H13NO4/c1-6-5-8(13)9(10(14)15-6)7(2)11-3-4-12/h5,12-13H,3-4H2,1-2H3/b11-7+.
What are the key properties of 4-hydroxy-3-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-6-methylpyran-2-one?
4-hydroxy-3-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-6-methylpyran-2-one has a molecular weight of 211.22 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-6-methylpyran-2-one is sourced from PubChem (CID 137279190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).