5-(3-bromo-1,2-dihydroxypropyl)pyridine-2-carbonitrile

C9H9BrN2O2 — CID 171859635

IUPAC5-(3-bromo-1,2-dihydroxypropyl)pyridine-2-carbonitrile
SMILESN#Cc1ccc(C(O)C(O)CBr)cn1
InChIInChI=1S/C9H9BrN2O2/c10-3-8(13)9(14)6-1-2-7(4-11)12-5-6/h1-2,5,8-9,13-14H,3H2
InChIKeyVNRBTPWWXNKSAF-UHFFFAOYSA-N
MW257.09 g/mol
LogP0.74
Rot. Bonds3

About 5-(3-bromo-1,2-dihydroxypropyl)pyridine-2-carbonitrile

5-(3-bromo-1,2-dihydroxypropyl)pyridine-2-carbonitrile (PubChem CID 171859635) has the molecular formula C9H9BrN2O2 and a molecular weight of 257.09 g/mol. Its IUPAC name is 5-(3-bromo-1,2-dihydroxypropyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-(3-bromo-1,2-dihydroxypropyl)pyridine-2-carbonitrile
PubChem CID171859635
Molecular FormulaC9H9BrN2O2
Molecular Weight257.09 g/mol
Exact Mass255.98
IUPAC Name5-(3-bromo-1,2-dihydroxypropyl)pyridine-2-carbonitrile
SMILESN#Cc1ccc(C(O)C(O)CBr)cn1
InChIInChI=1S/C9H9BrN2O2/c10-3-8(13)9(14)6-1-2-7(4-11)12-5-6/h1-2,5,8-9,13-14H,3H2
InChIKeyVNRBTPWWXNKSAF-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

5-(3-azido-1,2-dihydroxypropyl)pyridine-2-carbonitrile
CID 170825675
ethane;5-propan-2-ylpyridine-2-carbonitrile
CID 145459140
6-(3-bromo-1,2-dihydroxypropyl)pyridine-3-carbonitrile
CID 171859650
5-(1-amino-3-hydroxypropyl)pyridine-2-carbonitrile
CID 55293167
5-(3-methylbutan-2-yl)pyridine-2-carbonitrile
CID 118301745
3-bromo-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propane-1,2-diol
CID 171860909
5-(3-bromo-1,2-dihydroxypropyl)-2-fluorobenzonitrile
CID 171859989
3-bromo-1-[4-(bromomethyl)phenyl]propane-1,2-diol
CID 171861047
4-(4-bromo-1,2-dihydroxybutyl)benzonitrile
CID 171891735
2-(3-bromo-1,2-dihydroxypropyl)pyridine-3-carbonitrile
CID 171859651
5-[(1R)-1-aminobut-3-enyl]pyridine-2-carbonitrile
CID 131097026
5-(3-bromo-1,2-dihydroxypropyl)-1H-pyrimidin-2-one
CID 171861038

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-1,2-dihydroxypropyl)pyridine-2-carbonitrile?
The IUPAC name of 5-(3-bromo-1,2-dihydroxypropyl)pyridine-2-carbonitrile (CID 171859635) is 5-(3-bromo-1,2-dihydroxypropyl)pyridine-2-carbonitrile.
What is the SMILES notation for 5-(3-bromo-1,2-dihydroxypropyl)pyridine-2-carbonitrile?
The canonical SMILES for 5-(3-bromo-1,2-dihydroxypropyl)pyridine-2-carbonitrile is N#Cc1ccc(C(O)C(O)CBr)cn1.
What is the InChIKey of 5-(3-bromo-1,2-dihydroxypropyl)pyridine-2-carbonitrile?
The InChIKey is VNRBTPWWXNKSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O2/c10-3-8(13)9(14)6-1-2-7(4-11)12-5-6/h1-2,5,8-9,13-14H,3H2.
What are the key properties of 5-(3-bromo-1,2-dihydroxypropyl)pyridine-2-carbonitrile?
5-(3-bromo-1,2-dihydroxypropyl)pyridine-2-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 5-(3-bromo-1,2-dihydroxypropyl)pyridine-2-carbonitrile is sourced from PubChem (CID 171859635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).