6-(2-bromoacetyl)pyridine-3-carbonitrile

C8H5BrN2O — CID 58497180

IUPAC6-(2-bromoacetyl)pyridine-3-carbonitrile
SMILESN#Cc1ccc(C(=O)CBr)nc1
InChIInChI=1S/C8H5BrN2O/c9-3-8(12)7-2-1-6(4-10)5-11-7/h1-2,5H,3H2
InChIKeyHFOHOCBHHSSGTF-UHFFFAOYSA-N
MW225.04 g/mol
LogP1.53
Rot. Bonds2

About 6-(2-bromoacetyl)pyridine-3-carbonitrile

6-(2-bromoacetyl)pyridine-3-carbonitrile (PubChem CID 58497180) has the molecular formula C8H5BrN2O and a molecular weight of 225.04 g/mol. Its IUPAC name is 6-(2-bromoacetyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(2-bromoacetyl)pyridine-3-carbonitrile
PubChem CID58497180
Molecular FormulaC8H5BrN2O
Molecular Weight225.04 g/mol
Exact Mass223.96
IUPAC Name6-(2-bromoacetyl)pyridine-3-carbonitrile
SMILESN#Cc1ccc(C(=O)CBr)nc1
InChIInChI=1S/C8H5BrN2O/c9-3-8(12)7-2-1-6(4-10)5-11-7/h1-2,5H,3H2
InChIKeyHFOHOCBHHSSGTF-UHFFFAOYSA-N
XLogP1.53
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.04
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(2-amino-1-hydroxyethyl)pyridine-3-carbonitrile;6-(2-bromoacetyl)pyridine-3-carbonitrile
CID 158463192
N-(2-bromoethyl)-5-cyano-N-cyclopropylpyridine-2-carboxamide
CID 80665123
6-[2-(bromomethyl)-3-methylpyrrolidine-1-carbonyl]pyridine-3-carbonitrile
CID 102788235
chloro 5-cyanopyridine-2-carboxylate
CID 90373029
5-cyano-N,N-bis(cyanomethyl)pyridine-2-carboxamide
CID 63718638
2-bromo-1-(5-chloro-2-pyridinyl)ethanone;hydrochloride
CID 86346491
N-[2-(bromomethyl)cyclopentyl]-5-cyanopyridine-2-carboxamide
CID 106366366
N-[[2-(bromomethyl)cyclohexyl]methyl]-5-cyanopyridine-2-carboxamide
CID 114317417
5-cyano-N-prop-2-ynylpyridine-2-carboxamide
CID 63717306
5-cyano-N-(2-sulfamoylethyl)pyridine-2-carboxamide
CID 63719383
5-cyano-N-(cyclopentylmethyl)pyridine-2-carboxamide
CID 63718941
5-cyano-N-(3-ethylpentan-3-yl)pyridine-2-carboxamide
CID 65043816

Frequently Asked Questions

What is the IUPAC name of 6-(2-bromoacetyl)pyridine-3-carbonitrile?
The IUPAC name of 6-(2-bromoacetyl)pyridine-3-carbonitrile (CID 58497180) is 6-(2-bromoacetyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(2-bromoacetyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-(2-bromoacetyl)pyridine-3-carbonitrile is N#Cc1ccc(C(=O)CBr)nc1.
What is the InChIKey of 6-(2-bromoacetyl)pyridine-3-carbonitrile?
The InChIKey is HFOHOCBHHSSGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN2O/c9-3-8(12)7-2-1-6(4-10)5-11-7/h1-2,5H,3H2.
What are the key properties of 6-(2-bromoacetyl)pyridine-3-carbonitrile?
6-(2-bromoacetyl)pyridine-3-carbonitrile has a molecular weight of 225.04 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromoacetyl)pyridine-3-carbonitrile is sourced from PubChem (CID 58497180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).