2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-5-chlorobenzonitrile

C16H14BrClN4 — CID 133285830

IUPAC2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)ccc1N1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C16H14BrClN4/c17-13-1-4-16(20-11-13)22-7-5-21(6-8-22)15-3-2-14(18)9-12(15)10-19/h1-4,9,11H,5-8H2
InChIKeyHIURRLZMBXWPGW-UHFFFAOYSA-N
MW377.67 g/mol
LogP3.70
Rot. Bonds2

About 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-5-chlorobenzonitrile

2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-5-chlorobenzonitrile (PubChem CID 133285830) has the molecular formula C16H14BrClN4 and a molecular weight of 377.67 g/mol. Its IUPAC name is 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-5-chlorobenzonitrile.

Molecular Properties

Compound Name2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-5-chlorobenzonitrile
PubChem CID133285830
Molecular FormulaC16H14BrClN4
Molecular Weight377.67 g/mol
Exact Mass376.01
IUPAC Name2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)ccc1N1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C16H14BrClN4/c17-13-1-4-16(20-11-13)22-7-5-21(6-8-22)15-3-2-14(18)9-12(15)10-19/h1-4,9,11H,5-8H2
InChIKeyHIURRLZMBXWPGW-UHFFFAOYSA-N
XLogP3.70
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.67
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-(4,4-dimethylpiperidin-1-yl)benzonitrile
CID 62930587
1-(5-bromo-2-pyridinyl)azocane
CID 55137358
2-[4-(azetidin-3-yl)piperazin-1-yl]-5-chlorobenzonitrile
CID 66202012
5-chloro-2-[4-(2-methylpropyl)piperazin-1-yl]benzonitrile
CID 62776920
5-chloro-2-(3,4-dimethylpiperazin-1-yl)benzonitrile
CID 63620950
5-bromo-2-piperidin-1-ylpyridine;hydrochloride
CID 53217409
5-chloro-2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]benzonitrile
CID 133285999
1-(5-chloro-2-pyridinyl)-4-(2,4-difluorophenyl)piperazine
CID 163356497
6-[4-(3-bromo-5-chloro-2-pyridinyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 167767188
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethanamine
CID 60869692
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-4-chloro-1,8-naphthyridine
CID 166335592
5-chloro-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzonitrile
CID 115766622

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-5-chlorobenzonitrile?
The IUPAC name of 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-5-chlorobenzonitrile (CID 133285830) is 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-5-chlorobenzonitrile.
What is the SMILES notation for 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-5-chlorobenzonitrile?
The canonical SMILES for 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-5-chlorobenzonitrile is N#Cc1cc(Cl)ccc1N1CCN(c2ccc(Br)cn2)CC1.
What is the InChIKey of 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-5-chlorobenzonitrile?
The InChIKey is HIURRLZMBXWPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN4/c17-13-1-4-16(20-11-13)22-7-5-21(6-8-22)15-3-2-14(18)9-12(15)10-19/h1-4,9,11H,5-8H2.
What are the key properties of 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-5-chlorobenzonitrile?
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-5-chlorobenzonitrile has a molecular weight of 377.67 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-5-chlorobenzonitrile is sourced from PubChem (CID 133285830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).