5-(2-bromo-1-hydroxypropyl)-6-ethyl-2-oxo-1H-pyridine-3-carbonitrile

C11H13BrN2O2 — CID 57036268

IUPAC5-(2-bromo-1-hydroxypropyl)-6-ethyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCCc1[nH]c(=O)c(C#N)cc1C(O)C(C)Br
InChIInChI=1S/C11H13BrN2O2/c1-3-9-8(10(15)6(2)12)4-7(5-13)11(16)14-9/h4,6,10,15H,3H2,1-2H3,(H,14,16)
InChIKeyJELBBIYMTBWGFK-UHFFFAOYSA-N
MW285.14 g/mol
LogP1.63
Rot. Bonds3

About 5-(2-bromo-1-hydroxypropyl)-6-ethyl-2-oxo-1H-pyridine-3-carbonitrile

5-(2-bromo-1-hydroxypropyl)-6-ethyl-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 57036268) has the molecular formula C11H13BrN2O2 and a molecular weight of 285.14 g/mol. Its IUPAC name is 5-(2-bromo-1-hydroxypropyl)-6-ethyl-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(2-bromo-1-hydroxypropyl)-6-ethyl-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID57036268
Molecular FormulaC11H13BrN2O2
Molecular Weight285.14 g/mol
Exact Mass284.02
IUPAC Name5-(2-bromo-1-hydroxypropyl)-6-ethyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCCc1[nH]c(=O)c(C#N)cc1C(O)C(C)Br
InChIInChI=1S/C11H13BrN2O2/c1-3-9-8(10(15)6(2)12)4-7(5-13)11(16)14-9/h4,6,10,15H,3H2,1-2H3,(H,14,16)
InChIKeyJELBBIYMTBWGFK-UHFFFAOYSA-N
XLogP1.63
TPSA76.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(2-bromo-1-hydroxypropyl)-6-ethyl-2-oxo-1H-pyridine-3-carbonitrile 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 5-(2-bromo-1-hydroxypropyl)-6-ethyl-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 5-(2-bromo-1-hydroxypropyl)-6-ethyl-2-oxo-1H-pyridine-3-carbonitrile (CID 57036268) is 5-(2-bromo-1-hydroxypropyl)-6-ethyl-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 5-(2-bromo-1-hydroxypropyl)-6-ethyl-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 5-(2-bromo-1-hydroxypropyl)-6-ethyl-2-oxo-1H-pyridine-3-carbonitrile is CCc1[nH]c(=O)c(C#N)cc1C(O)C(C)Br.
What is the InChIKey of 5-(2-bromo-1-hydroxypropyl)-6-ethyl-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is JELBBIYMTBWGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2/c1-3-9-8(10(15)6(2)12)4-7(5-13)11(16)14-9/h4,6,10,15H,3H2,1-2H3,(H,14,16).
What are the key properties of 5-(2-bromo-1-hydroxypropyl)-6-ethyl-2-oxo-1H-pyridine-3-carbonitrile?
5-(2-bromo-1-hydroxypropyl)-6-ethyl-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 285.14 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-1-hydroxypropyl)-6-ethyl-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 57036268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).