3-(5-bromo-2-iodophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile

C14H8BrIN2O — CID 47108256

IUPAC3-(5-bromo-2-iodophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile
SMILESN#CC(C(=O)c1cc(Br)ccc1I)c1ccccn1
InChIInChI=1S/C14H8BrIN2O/c15-9-4-5-12(16)10(7-9)14(19)11(8-17)13-3-1-2-6-18-13/h1-7,11H
InChIKeyJXWQLWGCWNSATN-UHFFFAOYSA-N
MW427.04 g/mol
LogP3.94
Rot. Bonds3

About 3-(5-bromo-2-iodophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile

3-(5-bromo-2-iodophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile (PubChem CID 47108256) has the molecular formula C14H8BrIN2O and a molecular weight of 427.04 g/mol. Its IUPAC name is 3-(5-bromo-2-iodophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile.

Molecular Properties

Compound Name3-(5-bromo-2-iodophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile
PubChem CID47108256
Molecular FormulaC14H8BrIN2O
Molecular Weight427.04 g/mol
Exact Mass425.89
IUPAC Name3-(5-bromo-2-iodophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile
SMILESN#CC(C(=O)c1cc(Br)ccc1I)c1ccccn1
InChIInChI=1S/C14H8BrIN2O/c15-9-4-5-12(16)10(7-9)14(19)11(8-17)13-3-1-2-6-18-13/h1-7,11H
InChIKeyJXWQLWGCWNSATN-UHFFFAOYSA-N
XLogP3.94
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.04
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-difluorophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 71628511
3-naphthalen-2-yl-3-oxo-2-pyridin-2-ylpropanenitrile
CID 78908818
3-(2,3-difluorophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 80521115
3-(2-fluoro-4-nitrophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 112731917
(2S)-3-(furan-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 2321213
5-bromo-2-iodo-N-pyridin-2-ylbenzamide
CID 23819192
1-(5-bromo-2-methylphenyl)-2-pyridin-2-ylpropan-1-one
CID 66448162
(2S)-3-oxo-3-(3-phenoxyphenyl)-2-pyridin-2-ylpropanenitrile
CID 40647060
(2R)-N-tert-butyl-2-cyano-2-pyridin-2-ylacetamide
CID 97253743
3-oxo-2-pyridin-2-yl-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
CID 47179848
3-(1,3-benzodioxol-5-yl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 47108196
3-oxo-2-pyridin-2-yl-3-[4-(pyridin-2-ylmethoxy)phenyl]propanenitrile
CID 71988334

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-iodophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile?
The IUPAC name of 3-(5-bromo-2-iodophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile (CID 47108256) is 3-(5-bromo-2-iodophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile.
What is the SMILES notation for 3-(5-bromo-2-iodophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile?
The canonical SMILES for 3-(5-bromo-2-iodophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile is N#CC(C(=O)c1cc(Br)ccc1I)c1ccccn1.
What is the InChIKey of 3-(5-bromo-2-iodophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile?
The InChIKey is JXWQLWGCWNSATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrIN2O/c15-9-4-5-12(16)10(7-9)14(19)11(8-17)13-3-1-2-6-18-13/h1-7,11H.
What are the key properties of 3-(5-bromo-2-iodophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile?
3-(5-bromo-2-iodophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile has a molecular weight of 427.04 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-iodophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile is sourced from PubChem (CID 47108256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).