6-(3-bromo-1,2-dihydroxypropyl)pyridine-3-carbonitrile

C9H9BrN2O2 — CID 171859650

IUPAC6-(3-bromo-1,2-dihydroxypropyl)pyridine-3-carbonitrile
SMILESN#Cc1ccc(C(O)C(O)CBr)nc1
InChIInChI=1S/C9H9BrN2O2/c10-3-8(13)9(14)7-2-1-6(4-11)5-12-7/h1-2,5,8-9,13-14H,3H2
InChIKeyUOPGSAXJFLFIMA-UHFFFAOYSA-N
MW257.09 g/mol
LogP0.74
Rot. Bonds3

About 6-(3-bromo-1,2-dihydroxypropyl)pyridine-3-carbonitrile

6-(3-bromo-1,2-dihydroxypropyl)pyridine-3-carbonitrile (PubChem CID 171859650) has the molecular formula C9H9BrN2O2 and a molecular weight of 257.09 g/mol. Its IUPAC name is 6-(3-bromo-1,2-dihydroxypropyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(3-bromo-1,2-dihydroxypropyl)pyridine-3-carbonitrile
PubChem CID171859650
Molecular FormulaC9H9BrN2O2
Molecular Weight257.09 g/mol
Exact Mass255.98
IUPAC Name6-(3-bromo-1,2-dihydroxypropyl)pyridine-3-carbonitrile
SMILESN#Cc1ccc(C(O)C(O)CBr)nc1
InChIInChI=1S/C9H9BrN2O2/c10-3-8(13)9(14)7-2-1-6(4-11)5-12-7/h1-2,5,8-9,13-14H,3H2
InChIKeyUOPGSAXJFLFIMA-UHFFFAOYSA-N
XLogP0.74
TPSA77.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.09
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(3-bromo-1,2-dihydroxypropyl)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

Related Compounds

6-(3-cyano-1,2-dihydroxypropyl)pyridine-3-carbonitrile
CID 171900634
4-(5-cyano-2-pyridinyl)-3,4-dihydroxybutanamide
CID 171898842
3-bromo-1-(5-bromo-2-pyridinyl)propane-1,2-diol
CID 171861041
6-(2-amino-1-hydroxyethyl)pyridine-3-carbonitrile;6-(2-bromoacetyl)pyridine-3-carbonitrile
CID 158463192
6-[(1R,2S)-1-amino-2-hydroxypropyl]pyridine-3-carbonitrile
CID 55294065
5-(3-bromo-1,2-dihydroxypropyl)pyridine-2-carbonitrile
CID 171859635
6-(2-bromoacetyl)pyridine-3-carbonitrile
CID 58497180
3,4-dihydroxy-4-(5-methyl-2-pyridinyl)butanenitrile
CID 171900457
4-(4-bromo-1,2-dihydroxybutyl)benzonitrile
CID 171891735
4-(3-bromo-2-hydroxypropoxy)benzonitrile
CID 100978622
2-(3-bromo-1,2-dihydroxypropyl)pyridine-3-carbonitrile
CID 171859651
3-bromo-1-pyrazin-2-ylpropane-1,2-diol
CID 171859387

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromo-1,2-dihydroxypropyl)pyridine-3-carbonitrile?
The IUPAC name of 6-(3-bromo-1,2-dihydroxypropyl)pyridine-3-carbonitrile (CID 171859650) is 6-(3-bromo-1,2-dihydroxypropyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(3-bromo-1,2-dihydroxypropyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-(3-bromo-1,2-dihydroxypropyl)pyridine-3-carbonitrile is N#Cc1ccc(C(O)C(O)CBr)nc1.
What is the InChIKey of 6-(3-bromo-1,2-dihydroxypropyl)pyridine-3-carbonitrile?
The InChIKey is UOPGSAXJFLFIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O2/c10-3-8(13)9(14)7-2-1-6(4-11)5-12-7/h1-2,5,8-9,13-14H,3H2.
What are the key properties of 6-(3-bromo-1,2-dihydroxypropyl)pyridine-3-carbonitrile?
6-(3-bromo-1,2-dihydroxypropyl)pyridine-3-carbonitrile has a molecular weight of 257.09 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromo-1,2-dihydroxypropyl)pyridine-3-carbonitrile is sourced from PubChem (CID 171859650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).