2-(3-acetylpiperidin-1-yl)-6-bromobenzonitrile

C14H15BrN2O — CID 114883001

IUPAC2-(3-acetylpiperidin-1-yl)-6-bromobenzonitrile
SMILESCC(=O)C1CCCN(c2cccc(Br)c2C#N)C1
InChIInChI=1S/C14H15BrN2O/c1-10(18)11-4-3-7-17(9-11)14-6-2-5-13(15)12(14)8-16/h2,5-6,11H,3-4,7,9H2,1H3
InChIKeySOKLIYXKJPRLNF-UHFFFAOYSA-N
MW307.19 g/mol
LogP3.13
Rot. Bonds2

About 2-(3-acetylpiperidin-1-yl)-6-bromobenzonitrile

2-(3-acetylpiperidin-1-yl)-6-bromobenzonitrile (PubChem CID 114883001) has the molecular formula C14H15BrN2O and a molecular weight of 307.19 g/mol. Its IUPAC name is 2-(3-acetylpiperidin-1-yl)-6-bromobenzonitrile.

Molecular Properties

Compound Name2-(3-acetylpiperidin-1-yl)-6-bromobenzonitrile
PubChem CID114883001
Molecular FormulaC14H15BrN2O
Molecular Weight307.19 g/mol
Exact Mass306.04
IUPAC Name2-(3-acetylpiperidin-1-yl)-6-bromobenzonitrile
SMILESCC(=O)C1CCCN(c2cccc(Br)c2C#N)C1
InChIInChI=1S/C14H15BrN2O/c1-10(18)11-4-3-7-17(9-11)14-6-2-5-13(15)12(14)8-16/h2,5-6,11H,3-4,7,9H2,1H3
InChIKeySOKLIYXKJPRLNF-UHFFFAOYSA-N
XLogP3.13
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylpiperidin-1-yl)-6-bromobenzonitrile?
The IUPAC name of 2-(3-acetylpiperidin-1-yl)-6-bromobenzonitrile (CID 114883001) is 2-(3-acetylpiperidin-1-yl)-6-bromobenzonitrile.
What is the SMILES notation for 2-(3-acetylpiperidin-1-yl)-6-bromobenzonitrile?
The canonical SMILES for 2-(3-acetylpiperidin-1-yl)-6-bromobenzonitrile is CC(=O)C1CCCN(c2cccc(Br)c2C#N)C1.
What is the InChIKey of 2-(3-acetylpiperidin-1-yl)-6-bromobenzonitrile?
The InChIKey is SOKLIYXKJPRLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O/c1-10(18)11-4-3-7-17(9-11)14-6-2-5-13(15)12(14)8-16/h2,5-6,11H,3-4,7,9H2,1H3.
What are the key properties of 2-(3-acetylpiperidin-1-yl)-6-bromobenzonitrile?
2-(3-acetylpiperidin-1-yl)-6-bromobenzonitrile has a molecular weight of 307.19 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylpiperidin-1-yl)-6-bromobenzonitrile is sourced from PubChem (CID 114883001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).