3-bromo-5-(4-pyrrolidin-2-ylpiperidin-1-yl)benzonitrile

C16H20BrN3 — CID 102818973

IUPAC3-bromo-5-(4-pyrrolidin-2-ylpiperidin-1-yl)benzonitrile
SMILESN#Cc1cc(Br)cc(N2CCC(C3CCCN3)CC2)c1
InChIInChI=1S/C16H20BrN3/c17-14-8-12(11-18)9-15(10-14)20-6-3-13(4-7-20)16-2-1-5-19-16/h8-10,13,16,19H,1-7H2
InChIKeyGZQONHOIYXLIOF-UHFFFAOYSA-N
MW334.26 g/mol
LogP3.29
Rot. Bonds2

About 3-bromo-5-(4-pyrrolidin-2-ylpiperidin-1-yl)benzonitrile

3-bromo-5-(4-pyrrolidin-2-ylpiperidin-1-yl)benzonitrile (PubChem CID 102818973) has the molecular formula C16H20BrN3 and a molecular weight of 334.26 g/mol. Its IUPAC name is 3-bromo-5-(4-pyrrolidin-2-ylpiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-(4-pyrrolidin-2-ylpiperidin-1-yl)benzonitrile
PubChem CID102818973
Molecular FormulaC16H20BrN3
Molecular Weight334.26 g/mol
Exact Mass333.08
IUPAC Name3-bromo-5-(4-pyrrolidin-2-ylpiperidin-1-yl)benzonitrile
SMILESN#Cc1cc(Br)cc(N2CCC(C3CCCN3)CC2)c1
InChIInChI=1S/C16H20BrN3/c17-14-8-12(11-18)9-15(10-14)20-6-3-13(4-7-20)16-2-1-5-19-16/h8-10,13,16,19H,1-7H2
InChIKeyGZQONHOIYXLIOF-UHFFFAOYSA-N
XLogP3.29
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(4-pyrrolidin-2-ylpiperidin-1-yl)benzonitrile?
The IUPAC name of 3-bromo-5-(4-pyrrolidin-2-ylpiperidin-1-yl)benzonitrile (CID 102818973) is 3-bromo-5-(4-pyrrolidin-2-ylpiperidin-1-yl)benzonitrile.
What is the SMILES notation for 3-bromo-5-(4-pyrrolidin-2-ylpiperidin-1-yl)benzonitrile?
The canonical SMILES for 3-bromo-5-(4-pyrrolidin-2-ylpiperidin-1-yl)benzonitrile is N#Cc1cc(Br)cc(N2CCC(C3CCCN3)CC2)c1.
What is the InChIKey of 3-bromo-5-(4-pyrrolidin-2-ylpiperidin-1-yl)benzonitrile?
The InChIKey is GZQONHOIYXLIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3/c17-14-8-12(11-18)9-15(10-14)20-6-3-13(4-7-20)16-2-1-5-19-16/h8-10,13,16,19H,1-7H2.
What are the key properties of 3-bromo-5-(4-pyrrolidin-2-ylpiperidin-1-yl)benzonitrile?
3-bromo-5-(4-pyrrolidin-2-ylpiperidin-1-yl)benzonitrile has a molecular weight of 334.26 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(4-pyrrolidin-2-ylpiperidin-1-yl)benzonitrile is sourced from PubChem (CID 102818973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).