3-bromo-4-(3-hydroxypiperidin-1-yl)benzonitrile

C12H13BrN2O — CID 79018528

IUPAC3-bromo-4-(3-hydroxypiperidin-1-yl)benzonitrile
SMILESN#Cc1ccc(N2CCCC(O)C2)c(Br)c1
InChIInChI=1S/C12H13BrN2O/c13-11-6-9(7-14)3-4-12(11)15-5-1-2-10(16)8-15/h3-4,6,10,16H,1-2,5,8H2
InChIKeyDQZIDDHYGGIDLP-UHFFFAOYSA-N
MW281.15 g/mol
LogP2.28
Rot. Bonds1

About 3-bromo-4-(3-hydroxypiperidin-1-yl)benzonitrile

3-bromo-4-(3-hydroxypiperidin-1-yl)benzonitrile (PubChem CID 79018528) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 3-bromo-4-(3-hydroxypiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(3-hydroxypiperidin-1-yl)benzonitrile
PubChem CID79018528
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name3-bromo-4-(3-hydroxypiperidin-1-yl)benzonitrile
SMILESN#Cc1ccc(N2CCCC(O)C2)c(Br)c1
InChIInChI=1S/C12H13BrN2O/c13-11-6-9(7-14)3-4-12(11)15-5-1-2-10(16)8-15/h3-4,6,10,16H,1-2,5,8H2
InChIKeyDQZIDDHYGGIDLP-UHFFFAOYSA-N
XLogP2.28
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-hydroxypiperidin-1-yl)benzonitrile?
The IUPAC name of 3-bromo-4-(3-hydroxypiperidin-1-yl)benzonitrile (CID 79018528) is 3-bromo-4-(3-hydroxypiperidin-1-yl)benzonitrile.
What is the SMILES notation for 3-bromo-4-(3-hydroxypiperidin-1-yl)benzonitrile?
The canonical SMILES for 3-bromo-4-(3-hydroxypiperidin-1-yl)benzonitrile is N#Cc1ccc(N2CCCC(O)C2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(3-hydroxypiperidin-1-yl)benzonitrile?
The InChIKey is DQZIDDHYGGIDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c13-11-6-9(7-14)3-4-12(11)15-5-1-2-10(16)8-15/h3-4,6,10,16H,1-2,5,8H2.
What are the key properties of 3-bromo-4-(3-hydroxypiperidin-1-yl)benzonitrile?
3-bromo-4-(3-hydroxypiperidin-1-yl)benzonitrile has a molecular weight of 281.15 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-hydroxypiperidin-1-yl)benzonitrile is sourced from PubChem (CID 79018528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).