2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]acetonitrile

C13H13Br2N3O — CID 114369476

IUPAC2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(C(=O)c2cc(Br)ccc2Br)CC1
InChIInChI=1S/C13H13Br2N3O/c14-10-1-2-12(15)11(9-10)13(19)18-7-5-17(4-3-16)6-8-18/h1-2,9H,4-8H2
InChIKeyJFXXBFHZGMKSSQ-UHFFFAOYSA-N
MW387.08 g/mol
LogP2.49
Rot. Bonds2

About 2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]acetonitrile

2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]acetonitrile (PubChem CID 114369476) has the molecular formula C13H13Br2N3O and a molecular weight of 387.08 g/mol. Its IUPAC name is 2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]acetonitrile
PubChem CID114369476
Molecular FormulaC13H13Br2N3O
Molecular Weight387.08 g/mol
Exact Mass384.94
IUPAC Name2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(C(=O)c2cc(Br)ccc2Br)CC1
InChIInChI=1S/C13H13Br2N3O/c14-10-1-2-12(15)11(9-10)13(19)18-7-5-17(4-3-16)6-8-18/h1-2,9H,4-8H2
InChIKeyJFXXBFHZGMKSSQ-UHFFFAOYSA-N
XLogP2.49
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.08
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]acetonitrile
CID 62647685
(2,5-dibromophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 114371674
2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]butanenitrile
CID 114369478
2-[4-(2-chlorobenzoyl)piperazin-1-yl]acetonitrile
CID 28705329
2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]acetonitrile
CID 60970274
2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]acetonitrile
CID 62647514
2-[4-(3-bromopyridine-2-carbonyl)piperazin-1-yl]acetonitrile
CID 107517458
2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]propanoic acid
CID 114367989
2-[4-(3-hydroxy-2-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 82829148
2-[1-(2,5-dibromobenzoyl)piperidin-4-yl]acetic acid
CID 114368157
(2-bromo-5-methylphenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone
CID 81117829
2-[4-(6-methyl-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]acetonitrile
CID 103718195

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]acetonitrile (CID 114369476) is 2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]acetonitrile is N#CCN1CCN(C(=O)c2cc(Br)ccc2Br)CC1.
What is the InChIKey of 2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]acetonitrile?
The InChIKey is JFXXBFHZGMKSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2N3O/c14-10-1-2-12(15)11(9-10)13(19)18-7-5-17(4-3-16)6-8-18/h1-2,9H,4-8H2.
What are the key properties of 2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]acetonitrile?
2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]acetonitrile has a molecular weight of 387.08 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 114369476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).