5-[2-bromo-2-(4-chlorophenyl)acetyl]pyridine-2-carbonitrile

C14H8BrClN2O — CID 169148007

IUPAC5-[2-bromo-2-(4-chlorophenyl)acetyl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(C(=O)C(Br)c2ccc(Cl)cc2)cn1
InChIInChI=1S/C14H8BrClN2O/c15-13(9-1-4-11(16)5-2-9)14(19)10-3-6-12(7-17)18-8-10/h1-6,8,13H
InChIKeyXVJSWJQQXYGLCN-UHFFFAOYSA-N
MW335.59 g/mol
LogP3.93
Rot. Bonds3

About 5-[2-bromo-2-(4-chlorophenyl)acetyl]pyridine-2-carbonitrile

5-[2-bromo-2-(4-chlorophenyl)acetyl]pyridine-2-carbonitrile (PubChem CID 169148007) has the molecular formula C14H8BrClN2O and a molecular weight of 335.59 g/mol. Its IUPAC name is 5-[2-bromo-2-(4-chlorophenyl)acetyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[2-bromo-2-(4-chlorophenyl)acetyl]pyridine-2-carbonitrile
PubChem CID169148007
Molecular FormulaC14H8BrClN2O
Molecular Weight335.59 g/mol
Exact Mass333.95
IUPAC Name5-[2-bromo-2-(4-chlorophenyl)acetyl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(C(=O)C(Br)c2ccc(Cl)cc2)cn1
InChIInChI=1S/C14H8BrClN2O/c15-13(9-1-4-11(16)5-2-9)14(19)10-3-6-12(7-17)18-8-10/h1-6,8,13H
InChIKeyXVJSWJQQXYGLCN-UHFFFAOYSA-N
XLogP3.93
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.59
LogP ≤ 53.93
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

2-bromo-1-(4-chlorophenyl)-2-(4-methoxyphenyl)ethanone
CID 59486536
5-(4-chlorophenoxy)pyridine-2-carbonitrile
CID 14823232
5-(4-oxo-4-phenylbutanoyl)pyridine-2-carbonitrile
CID 157476958
2,3-dibromo-1,4-bis(4-chlorophenyl)butane-1,4-dione
CID 12544461
(2S)-2-bromo-1,2-bis(4-methoxyphenyl)ethanone
CID 40529587
5-[[(R)-(4-chlorophenyl)-(1-methylpyrazol-3-yl)methyl]amino]pyridine-2-carbonitrile
CID 124887299
ethane;5-propan-2-ylpyridine-2-carbonitrile
CID 145459140
5-(3-bromo-1,2-dihydroxypropyl)pyridine-2-carbonitrile
CID 171859635
N-(6-cyano-3-pyridinyl)acetamide
CID 59578592
2-amino-2-(6-cyano-3-pyridinyl)-N-(diaminomethylidene)acetamide
CID 154726104
4-[(6-cyano-3-pyridinyl)oxy]benzamide
CID 115487898
5-(3-methylbutan-2-yl)pyridine-2-carbonitrile
CID 118301745

Frequently Asked Questions

What is the IUPAC name of 5-[2-bromo-2-(4-chlorophenyl)acetyl]pyridine-2-carbonitrile?
The IUPAC name of 5-[2-bromo-2-(4-chlorophenyl)acetyl]pyridine-2-carbonitrile (CID 169148007) is 5-[2-bromo-2-(4-chlorophenyl)acetyl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[2-bromo-2-(4-chlorophenyl)acetyl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[2-bromo-2-(4-chlorophenyl)acetyl]pyridine-2-carbonitrile is N#Cc1ccc(C(=O)C(Br)c2ccc(Cl)cc2)cn1.
What is the InChIKey of 5-[2-bromo-2-(4-chlorophenyl)acetyl]pyridine-2-carbonitrile?
The InChIKey is XVJSWJQQXYGLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrClN2O/c15-13(9-1-4-11(16)5-2-9)14(19)10-3-6-12(7-17)18-8-10/h1-6,8,13H.
What are the key properties of 5-[2-bromo-2-(4-chlorophenyl)acetyl]pyridine-2-carbonitrile?
5-[2-bromo-2-(4-chlorophenyl)acetyl]pyridine-2-carbonitrile has a molecular weight of 335.59 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-bromo-2-(4-chlorophenyl)acetyl]pyridine-2-carbonitrile is sourced from PubChem (CID 169148007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).