2-[4-[2-(4-bromophenyl)-2-oxoethyl]piperazin-1-yl]acetonitrile

C14H16BrN3O — CID 586695

IUPAC2-[4-[2-(4-bromophenyl)-2-oxoethyl]piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(CC(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C14H16BrN3O/c15-13-3-1-12(2-4-13)14(19)11-18-9-7-17(6-5-16)8-10-18/h1-4H,6-11H2
InChIKeyLJFLJZRVPBOBFV-UHFFFAOYSA-N
MW322.21 g/mol
LogP1.77
Rot. Bonds4

About 2-[4-[2-(4-bromophenyl)-2-oxoethyl]piperazin-1-yl]acetonitrile

2-[4-[2-(4-bromophenyl)-2-oxoethyl]piperazin-1-yl]acetonitrile (PubChem CID 586695) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 2-[4-[2-(4-bromophenyl)-2-oxoethyl]piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-(4-bromophenyl)-2-oxoethyl]piperazin-1-yl]acetonitrile
PubChem CID586695
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name2-[4-[2-(4-bromophenyl)-2-oxoethyl]piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(CC(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C14H16BrN3O/c15-13-3-1-12(2-4-13)14(19)11-18-9-7-17(6-5-16)8-10-18/h1-4H,6-11H2
InChIKeyLJFLJZRVPBOBFV-UHFFFAOYSA-N
XLogP1.77
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-bromophenyl)-2-oxoethyl]piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-[2-(4-bromophenyl)-2-oxoethyl]piperazin-1-yl]acetonitrile (CID 586695) is 2-[4-[2-(4-bromophenyl)-2-oxoethyl]piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[2-(4-bromophenyl)-2-oxoethyl]piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[2-(4-bromophenyl)-2-oxoethyl]piperazin-1-yl]acetonitrile is N#CCN1CCN(CC(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 2-[4-[2-(4-bromophenyl)-2-oxoethyl]piperazin-1-yl]acetonitrile?
The InChIKey is LJFLJZRVPBOBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c15-13-3-1-12(2-4-13)14(19)11-18-9-7-17(6-5-16)8-10-18/h1-4H,6-11H2.
What are the key properties of 2-[4-[2-(4-bromophenyl)-2-oxoethyl]piperazin-1-yl]acetonitrile?
2-[4-[2-(4-bromophenyl)-2-oxoethyl]piperazin-1-yl]acetonitrile has a molecular weight of 322.21 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-bromophenyl)-2-oxoethyl]piperazin-1-yl]acetonitrile is sourced from PubChem (CID 586695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).