1-(2-hydroxyethyl)-5-isocyano-4-methyl-3H-pyridine-2,6-dione

C9H10N2O3 — CID 59992600

IUPAC1-(2-hydroxyethyl)-5-isocyano-4-methyl-3H-pyridine-2,6-dione
SMILES[C-]#[N+]C1=C(C)CC(=O)N(CCO)C1=O
InChIInChI=1S/C9H10N2O3/c1-6-5-7(13)11(3-4-12)9(14)8(6)10-2/h12H,3-5H2,1H3
InChIKeyZHPPZWGSHKOLOD-UHFFFAOYSA-N
MW194.19 g/mol
LogP-0.07
Rot. Bonds2

About 1-(2-hydroxyethyl)-5-isocyano-4-methyl-3H-pyridine-2,6-dione

1-(2-hydroxyethyl)-5-isocyano-4-methyl-3H-pyridine-2,6-dione (PubChem CID 59992600) has the molecular formula C9H10N2O3 and a molecular weight of 194.19 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-5-isocyano-4-methyl-3H-pyridine-2,6-dione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-5-isocyano-4-methyl-3H-pyridine-2,6-dione
PubChem CID59992600
Molecular FormulaC9H10N2O3
Molecular Weight194.19 g/mol
Exact Mass194.07
IUPAC Name1-(2-hydroxyethyl)-5-isocyano-4-methyl-3H-pyridine-2,6-dione
SMILES[C-]#[N+]C1=C(C)CC(=O)N(CCO)C1=O
InChIInChI=1S/C9H10N2O3/c1-6-5-7(13)11(3-4-12)9(14)8(6)10-2/h12H,3-5H2,1H3
InChIKeyZHPPZWGSHKOLOD-UHFFFAOYSA-N
XLogP-0.07
TPSA61.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-5-isocyano-4-methyl-3H-pyridine-2,6-dione?
The IUPAC name of 1-(2-hydroxyethyl)-5-isocyano-4-methyl-3H-pyridine-2,6-dione (CID 59992600) is 1-(2-hydroxyethyl)-5-isocyano-4-methyl-3H-pyridine-2,6-dione.
What is the SMILES notation for 1-(2-hydroxyethyl)-5-isocyano-4-methyl-3H-pyridine-2,6-dione?
The canonical SMILES for 1-(2-hydroxyethyl)-5-isocyano-4-methyl-3H-pyridine-2,6-dione is [C-]#[N+]C1=C(C)CC(=O)N(CCO)C1=O.
What is the InChIKey of 1-(2-hydroxyethyl)-5-isocyano-4-methyl-3H-pyridine-2,6-dione?
The InChIKey is ZHPPZWGSHKOLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3/c1-6-5-7(13)11(3-4-12)9(14)8(6)10-2/h12H,3-5H2,1H3.
What are the key properties of 1-(2-hydroxyethyl)-5-isocyano-4-methyl-3H-pyridine-2,6-dione?
1-(2-hydroxyethyl)-5-isocyano-4-methyl-3H-pyridine-2,6-dione has a molecular weight of 194.19 g/mol, XLogP of -0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-5-isocyano-4-methyl-3H-pyridine-2,6-dione is sourced from PubChem (CID 59992600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).