6-hydroxy-1-[3-(2-hydroxyethoxy)propyl]-3-isocyano-4,5-dimethylpyridin-2-one

C13H18N2O4 — CID 20801691

IUPAC6-hydroxy-1-[3-(2-hydroxyethoxy)propyl]-3-isocyano-4,5-dimethylpyridin-2-one
SMILES[C-]#[N+]c1c(C)c(C)c(O)n(CCCOCCO)c1=O
InChIInChI=1S/C13H18N2O4/c1-9-10(2)12(17)15(13(18)11(9)14-3)5-4-7-19-8-6-16/h16-17H,4-8H2,1-2H3
InChIKeyHKEYSHIINACHTB-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.12
Rot. Bonds6

About 6-hydroxy-1-[3-(2-hydroxyethoxy)propyl]-3-isocyano-4,5-dimethylpyridin-2-one

6-hydroxy-1-[3-(2-hydroxyethoxy)propyl]-3-isocyano-4,5-dimethylpyridin-2-one (PubChem CID 20801691) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 6-hydroxy-1-[3-(2-hydroxyethoxy)propyl]-3-isocyano-4,5-dimethylpyridin-2-one.

Molecular Properties

Compound Name6-hydroxy-1-[3-(2-hydroxyethoxy)propyl]-3-isocyano-4,5-dimethylpyridin-2-one
PubChem CID20801691
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name6-hydroxy-1-[3-(2-hydroxyethoxy)propyl]-3-isocyano-4,5-dimethylpyridin-2-one
SMILES[C-]#[N+]c1c(C)c(C)c(O)n(CCCOCCO)c1=O
InChIInChI=1S/C13H18N2O4/c1-9-10(2)12(17)15(13(18)11(9)14-3)5-4-7-19-8-6-16/h16-17H,4-8H2,1-2H3
InChIKeyHKEYSHIINACHTB-UHFFFAOYSA-N
XLogP1.12
TPSA76.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-[3-(2-hydroxyethoxy)propyl]-3-isocyano-4,5-dimethylpyridin-2-one?
The IUPAC name of 6-hydroxy-1-[3-(2-hydroxyethoxy)propyl]-3-isocyano-4,5-dimethylpyridin-2-one (CID 20801691) is 6-hydroxy-1-[3-(2-hydroxyethoxy)propyl]-3-isocyano-4,5-dimethylpyridin-2-one.
What is the SMILES notation for 6-hydroxy-1-[3-(2-hydroxyethoxy)propyl]-3-isocyano-4,5-dimethylpyridin-2-one?
The canonical SMILES for 6-hydroxy-1-[3-(2-hydroxyethoxy)propyl]-3-isocyano-4,5-dimethylpyridin-2-one is [C-]#[N+]c1c(C)c(C)c(O)n(CCCOCCO)c1=O.
What is the InChIKey of 6-hydroxy-1-[3-(2-hydroxyethoxy)propyl]-3-isocyano-4,5-dimethylpyridin-2-one?
The InChIKey is HKEYSHIINACHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-9-10(2)12(17)15(13(18)11(9)14-3)5-4-7-19-8-6-16/h16-17H,4-8H2,1-2H3.
What are the key properties of 6-hydroxy-1-[3-(2-hydroxyethoxy)propyl]-3-isocyano-4,5-dimethylpyridin-2-one?
6-hydroxy-1-[3-(2-hydroxyethoxy)propyl]-3-isocyano-4,5-dimethylpyridin-2-one has a molecular weight of 266.30 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-[3-(2-hydroxyethoxy)propyl]-3-isocyano-4,5-dimethylpyridin-2-one is sourced from PubChem (CID 20801691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).