2-(2-hydroxy-5-isocyano-3,4-dimethyl-6-oxo-1-pyridinyl)ethyl acetate

C12H14N2O4 — CID 20801682

IUPAC2-(2-hydroxy-5-isocyano-3,4-dimethyl-6-oxo-1-pyridinyl)ethyl acetate
SMILES[C-]#[N+]c1c(C)c(C)c(O)n(CCOC(C)=O)c1=O
InChIInChI=1S/C12H14N2O4/c1-7-8(2)11(16)14(5-6-18-9(3)15)12(17)10(7)13-4/h16H,5-6H2,1-3H3
InChIKeyVGMDGSRCSSTXPS-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.28
Rot. Bonds3

About 2-(2-hydroxy-5-isocyano-3,4-dimethyl-6-oxo-1-pyridinyl)ethyl acetate

2-(2-hydroxy-5-isocyano-3,4-dimethyl-6-oxo-1-pyridinyl)ethyl acetate (PubChem CID 20801682) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 2-(2-hydroxy-5-isocyano-3,4-dimethyl-6-oxo-1-pyridinyl)ethyl acetate.

Molecular Properties

Compound Name2-(2-hydroxy-5-isocyano-3,4-dimethyl-6-oxo-1-pyridinyl)ethyl acetate
PubChem CID20801682
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name2-(2-hydroxy-5-isocyano-3,4-dimethyl-6-oxo-1-pyridinyl)ethyl acetate
SMILES[C-]#[N+]c1c(C)c(C)c(O)n(CCOC(C)=O)c1=O
InChIInChI=1S/C12H14N2O4/c1-7-8(2)11(16)14(5-6-18-9(3)15)12(17)10(7)13-4/h16H,5-6H2,1-3H3
InChIKeyVGMDGSRCSSTXPS-UHFFFAOYSA-N
XLogP1.28
TPSA72.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-5-isocyano-3,4-dimethyl-6-oxo-1-pyridinyl)ethyl acetate?
The IUPAC name of 2-(2-hydroxy-5-isocyano-3,4-dimethyl-6-oxo-1-pyridinyl)ethyl acetate (CID 20801682) is 2-(2-hydroxy-5-isocyano-3,4-dimethyl-6-oxo-1-pyridinyl)ethyl acetate.
What is the SMILES notation for 2-(2-hydroxy-5-isocyano-3,4-dimethyl-6-oxo-1-pyridinyl)ethyl acetate?
The canonical SMILES for 2-(2-hydroxy-5-isocyano-3,4-dimethyl-6-oxo-1-pyridinyl)ethyl acetate is [C-]#[N+]c1c(C)c(C)c(O)n(CCOC(C)=O)c1=O.
What is the InChIKey of 2-(2-hydroxy-5-isocyano-3,4-dimethyl-6-oxo-1-pyridinyl)ethyl acetate?
The InChIKey is VGMDGSRCSSTXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-7-8(2)11(16)14(5-6-18-9(3)15)12(17)10(7)13-4/h16H,5-6H2,1-3H3.
What are the key properties of 2-(2-hydroxy-5-isocyano-3,4-dimethyl-6-oxo-1-pyridinyl)ethyl acetate?
2-(2-hydroxy-5-isocyano-3,4-dimethyl-6-oxo-1-pyridinyl)ethyl acetate has a molecular weight of 250.25 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-5-isocyano-3,4-dimethyl-6-oxo-1-pyridinyl)ethyl acetate is sourced from PubChem (CID 20801682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).