2-(2-bromophenyl)-3-oxo-3-pyridin-3-ylpropanenitrile

C14H9BrN2O — CID 55118130

IUPAC2-(2-bromophenyl)-3-oxo-3-pyridin-3-ylpropanenitrile
SMILESN#CC(C(=O)c1cccnc1)c1ccccc1Br
InChIInChI=1S/C14H9BrN2O/c15-13-6-2-1-5-11(13)12(8-16)14(18)10-4-3-7-17-9-10/h1-7,9,12H
InChIKeyJTWWKRCQLHAYDZ-UHFFFAOYSA-N
MW301.14 g/mol
LogP3.33
Rot. Bonds3

About 2-(2-bromophenyl)-3-oxo-3-pyridin-3-ylpropanenitrile

2-(2-bromophenyl)-3-oxo-3-pyridin-3-ylpropanenitrile (PubChem CID 55118130) has the molecular formula C14H9BrN2O and a molecular weight of 301.14 g/mol. Its IUPAC name is 2-(2-bromophenyl)-3-oxo-3-pyridin-3-ylpropanenitrile.

Molecular Properties

Compound Name2-(2-bromophenyl)-3-oxo-3-pyridin-3-ylpropanenitrile
PubChem CID55118130
Molecular FormulaC14H9BrN2O
Molecular Weight301.14 g/mol
Exact Mass299.99
IUPAC Name2-(2-bromophenyl)-3-oxo-3-pyridin-3-ylpropanenitrile
SMILESN#CC(C(=O)c1cccnc1)c1ccccc1Br
InChIInChI=1S/C14H9BrN2O/c15-13-6-2-1-5-11(13)12(8-16)14(18)10-4-3-7-17-9-10/h1-7,9,12H
InChIKeyJTWWKRCQLHAYDZ-UHFFFAOYSA-N
XLogP3.33
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromophenyl)-3-(furan-3-yl)-3-oxopropanenitrile
CID 62828421
2-(2-bromophenyl)-3-(2-iodophenyl)-3-oxopropanenitrile
CID 62828763
2,2-diamino-1-pyridin-3-ylethanone
CID 174594045
2-(2-bromophenyl)-3-oxo-3-(2,4,6-trifluorophenyl)propanenitrile
CID 65099049
3-(3-bromo-4-methylphenyl)-3-oxo-2-pyridin-3-ylpropanenitrile
CID 81472043
methyl (2S)-2-(2-bromophenyl)-2-cyanoacetate
CID 97049195
3-(5-bromothiophen-3-yl)-3-oxo-2-pyridin-3-ylpropanenitrile
CID 107962546
2-(2-bromophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
CID 65152944
2-(2-bromophenyl)-3-(4-chloro-2,5-difluorophenyl)-3-oxopropanenitrile
CID 82771166
2-(2-bromophenyl)-1-pyridin-3-ylethanone
CID 60797587
3-(2-bromophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 43333924
N-[cyano-(2-methylphenyl)methyl]-N-methylpyridine-3-carboxamide
CID 82122593

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-3-oxo-3-pyridin-3-ylpropanenitrile?
The IUPAC name of 2-(2-bromophenyl)-3-oxo-3-pyridin-3-ylpropanenitrile (CID 55118130) is 2-(2-bromophenyl)-3-oxo-3-pyridin-3-ylpropanenitrile.
What is the SMILES notation for 2-(2-bromophenyl)-3-oxo-3-pyridin-3-ylpropanenitrile?
The canonical SMILES for 2-(2-bromophenyl)-3-oxo-3-pyridin-3-ylpropanenitrile is N#CC(C(=O)c1cccnc1)c1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)-3-oxo-3-pyridin-3-ylpropanenitrile?
The InChIKey is JTWWKRCQLHAYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN2O/c15-13-6-2-1-5-11(13)12(8-16)14(18)10-4-3-7-17-9-10/h1-7,9,12H.
What are the key properties of 2-(2-bromophenyl)-3-oxo-3-pyridin-3-ylpropanenitrile?
2-(2-bromophenyl)-3-oxo-3-pyridin-3-ylpropanenitrile has a molecular weight of 301.14 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-3-oxo-3-pyridin-3-ylpropanenitrile is sourced from PubChem (CID 55118130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).