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

C9H9BrN2O2 — CID 171859651

IUPAC2-(3-bromo-1,2-dihydroxypropyl)pyridine-3-carbonitrile
SMILESN#Cc1cccnc1C(O)C(O)CBr
InChIInChI=1S/C9H9BrN2O2/c10-4-7(13)9(14)8-6(5-11)2-1-3-12-8/h1-3,7,9,13-14H,4H2
InChIKeyUZTXARUGJSZEEN-UHFFFAOYSA-N
MW257.09 g/mol
LogP0.74
Rot. Bonds3

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

2-(3-bromo-1,2-dihydroxypropyl)pyridine-3-carbonitrile (PubChem CID 171859651) has the molecular formula C9H9BrN2O2 and a molecular weight of 257.09 g/mol. Its IUPAC name is 2-(3-bromo-1,2-dihydroxypropyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(3-bromo-1,2-dihydroxypropyl)pyridine-3-carbonitrile
PubChem CID171859651
Molecular FormulaC9H9BrN2O2
Molecular Weight257.09 g/mol
Exact Mass255.98
IUPAC Name2-(3-bromo-1,2-dihydroxypropyl)pyridine-3-carbonitrile
SMILESN#Cc1cccnc1C(O)C(O)CBr
InChIInChI=1S/C9H9BrN2O2/c10-4-7(13)9(14)8-6(5-11)2-1-3-12-8/h1-3,7,9,13-14H,4H2
InChIKeyUZTXARUGJSZEEN-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'}

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Related Compounds

2-(dichloromethyl)pyridine-3-carbonitrile
CID 86039056
benzyl N-[3-(3-cyano-2-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 171855591
4-bromo-1-(3-hydroxy-2-pyridinyl)butane-1,2-diol
CID 171891513
4-(3-chloro-2-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171900436
6-(3-bromo-1,2-dihydroxypropyl)pyridine-3-carbonitrile
CID 171859650
5-(3-bromo-1,2-dihydroxypropyl)pyridine-2-carbonitrile
CID 171859635
3-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carbonitrile
CID 170819530
2-(2,3-dihydroxypropoxy)pyridine-3-carbonitrile
CID 12529033
2-aminopyridine-3-carbonitrile;ethane
CID 144683018
(1R)-2-bromo-1-(3-methyl-2-pyridinyl)ethanol
CID 155163970
2,3-dihydroxy-3-(3-hydroxy-2-pyridinyl)propanenitrile
CID 171869735
2-[(2-hydroxy-4,4-dimethylpentyl)amino]pyridine-3-carbonitrile
CID 103674836

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-1,2-dihydroxypropyl)pyridine-3-carbonitrile?
The IUPAC name of 2-(3-bromo-1,2-dihydroxypropyl)pyridine-3-carbonitrile (CID 171859651) is 2-(3-bromo-1,2-dihydroxypropyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(3-bromo-1,2-dihydroxypropyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-(3-bromo-1,2-dihydroxypropyl)pyridine-3-carbonitrile is N#Cc1cccnc1C(O)C(O)CBr.
What is the InChIKey of 2-(3-bromo-1,2-dihydroxypropyl)pyridine-3-carbonitrile?
The InChIKey is UZTXARUGJSZEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O2/c10-4-7(13)9(14)8-6(5-11)2-1-3-12-8/h1-3,7,9,13-14H,4H2.
What are the key properties of 2-(3-bromo-1,2-dihydroxypropyl)pyridine-3-carbonitrile?
2-(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 2-(3-bromo-1,2-dihydroxypropyl)pyridine-3-carbonitrile is sourced from PubChem (CID 171859651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).