2-[4-(3-bromo-2-pyridinyl)piperazin-1-yl]butanenitrile

C13H17BrN4 — CID 63343842

IUPAC2-[4-(3-bromo-2-pyridinyl)piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(c2ncccc2Br)CC1
InChIInChI=1S/C13H17BrN4/c1-2-11(10-15)17-6-8-18(9-7-17)13-12(14)4-3-5-16-13/h3-5,11H,2,6-9H2,1H3
InChIKeyVYVWCINCWGCYCI-UHFFFAOYSA-N
MW309.21 g/mol
LogP2.27
Rot. Bonds3

About 2-[4-(3-bromo-2-pyridinyl)piperazin-1-yl]butanenitrile

2-[4-(3-bromo-2-pyridinyl)piperazin-1-yl]butanenitrile (PubChem CID 63343842) has the molecular formula C13H17BrN4 and a molecular weight of 309.21 g/mol. Its IUPAC name is 2-[4-(3-bromo-2-pyridinyl)piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name2-[4-(3-bromo-2-pyridinyl)piperazin-1-yl]butanenitrile
PubChem CID63343842
Molecular FormulaC13H17BrN4
Molecular Weight309.21 g/mol
Exact Mass308.06
IUPAC Name2-[4-(3-bromo-2-pyridinyl)piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(c2ncccc2Br)CC1
InChIInChI=1S/C13H17BrN4/c1-2-11(10-15)17-6-8-18(9-7-17)13-12(14)4-3-5-16-13/h3-5,11H,2,6-9H2,1H3
InChIKeyVYVWCINCWGCYCI-UHFFFAOYSA-N
XLogP2.27
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(1-cyanopropyl)piperazin-1-yl]pyridine-3-carboxamide
CID 63343846
3-[4-(1-cyanopropyl)piperazin-1-yl]pyrazine-2-carbonitrile
CID 63343981
3-[4-(3-bromo-2-pyridinyl)piperazin-1-yl]pentan-1-amine
CID 61375225
1-(3-bromo-2-pyridinyl)-4-(2-methylpropyl)piperazine
CID 55116545
2-(4-quinolin-4-ylpiperazin-1-yl)butanenitrile
CID 63343798
2-(4-phthalazin-1-ylpiperazin-1-yl)butanenitrile
CID 63344110
2-[4-(1-cyanopropyl)piperazin-1-yl]-6-methylpyridine-3-carbonitrile
CID 63344062
3-bromo-2-pyrrolidin-1-ylpyridine
CID 46739525
2-[4-(3-methylpyridine-2-carbonyl)piperazin-1-yl]butanenitrile
CID 63337428
2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]butanenitrile
CID 63339911
4-bromo-2-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile
CID 114901227
2-[4-(2-bromo-6-fluorobenzoyl)piperazin-1-yl]butanenitrile
CID 114559213

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromo-2-pyridinyl)piperazin-1-yl]butanenitrile?
The IUPAC name of 2-[4-(3-bromo-2-pyridinyl)piperazin-1-yl]butanenitrile (CID 63343842) is 2-[4-(3-bromo-2-pyridinyl)piperazin-1-yl]butanenitrile.
What is the SMILES notation for 2-[4-(3-bromo-2-pyridinyl)piperazin-1-yl]butanenitrile?
The canonical SMILES for 2-[4-(3-bromo-2-pyridinyl)piperazin-1-yl]butanenitrile is CCC(C#N)N1CCN(c2ncccc2Br)CC1.
What is the InChIKey of 2-[4-(3-bromo-2-pyridinyl)piperazin-1-yl]butanenitrile?
The InChIKey is VYVWCINCWGCYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4/c1-2-11(10-15)17-6-8-18(9-7-17)13-12(14)4-3-5-16-13/h3-5,11H,2,6-9H2,1H3.
What are the key properties of 2-[4-(3-bromo-2-pyridinyl)piperazin-1-yl]butanenitrile?
2-[4-(3-bromo-2-pyridinyl)piperazin-1-yl]butanenitrile has a molecular weight of 309.21 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromo-2-pyridinyl)piperazin-1-yl]butanenitrile is sourced from PubChem (CID 63343842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).