1-(3-ethoxypropyl)-6-hydroxy-3-isocyano-4,5-dimethylpyridin-2-one

C13H18N2O3 — CID 20801680

IUPAC1-(3-ethoxypropyl)-6-hydroxy-3-isocyano-4,5-dimethylpyridin-2-one
SMILES[C-]#[N+]c1c(C)c(C)c(O)n(CCCOCC)c1=O
InChIInChI=1S/C13H18N2O3/c1-5-18-8-6-7-15-12(16)10(3)9(2)11(14-4)13(15)17/h16H,5-8H2,1-3H3
InChIKeyBRHQRKAMBNRXHD-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.15
Rot. Bonds5

About 1-(3-ethoxypropyl)-6-hydroxy-3-isocyano-4,5-dimethylpyridin-2-one

1-(3-ethoxypropyl)-6-hydroxy-3-isocyano-4,5-dimethylpyridin-2-one (PubChem CID 20801680) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-6-hydroxy-3-isocyano-4,5-dimethylpyridin-2-one.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-6-hydroxy-3-isocyano-4,5-dimethylpyridin-2-one
PubChem CID20801680
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name1-(3-ethoxypropyl)-6-hydroxy-3-isocyano-4,5-dimethylpyridin-2-one
SMILES[C-]#[N+]c1c(C)c(C)c(O)n(CCCOCC)c1=O
InChIInChI=1S/C13H18N2O3/c1-5-18-8-6-7-15-12(16)10(3)9(2)11(14-4)13(15)17/h16H,5-8H2,1-3H3
InChIKeyBRHQRKAMBNRXHD-UHFFFAOYSA-N
XLogP2.15
TPSA55.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3-ethoxypropyl)-6-hydroxy-3-isocyano-4,5-dimethylpyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-6-hydroxy-3-isocyano-4,5-dimethylpyridin-2-one?
The IUPAC name of 1-(3-ethoxypropyl)-6-hydroxy-3-isocyano-4,5-dimethylpyridin-2-one (CID 20801680) is 1-(3-ethoxypropyl)-6-hydroxy-3-isocyano-4,5-dimethylpyridin-2-one.
What is the SMILES notation for 1-(3-ethoxypropyl)-6-hydroxy-3-isocyano-4,5-dimethylpyridin-2-one?
The canonical SMILES for 1-(3-ethoxypropyl)-6-hydroxy-3-isocyano-4,5-dimethylpyridin-2-one is [C-]#[N+]c1c(C)c(C)c(O)n(CCCOCC)c1=O.
What is the InChIKey of 1-(3-ethoxypropyl)-6-hydroxy-3-isocyano-4,5-dimethylpyridin-2-one?
The InChIKey is BRHQRKAMBNRXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-5-18-8-6-7-15-12(16)10(3)9(2)11(14-4)13(15)17/h16H,5-8H2,1-3H3.
What are the key properties of 1-(3-ethoxypropyl)-6-hydroxy-3-isocyano-4,5-dimethylpyridin-2-one?
1-(3-ethoxypropyl)-6-hydroxy-3-isocyano-4,5-dimethylpyridin-2-one has a molecular weight of 250.30 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-6-hydroxy-3-isocyano-4,5-dimethylpyridin-2-one is sourced from PubChem (CID 20801680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).