4-(4-bromophenoxy)piperidine-1-carbonitrile

C12H13BrN2O — CID 118524805

IUPAC4-(4-bromophenoxy)piperidine-1-carbonitrile
SMILESN#CN1CCC(Oc2ccc(Br)cc2)CC1
InChIInChI=1S/C12H13BrN2O/c13-10-1-3-11(4-2-10)16-12-5-7-15(9-14)8-6-12/h1-4,12H,5-8H2
InChIKeyQSFXWBPHXKQAKS-UHFFFAOYSA-N
MW281.15 g/mol
LogP2.77
Rot. Bonds2

About 4-(4-bromophenoxy)piperidine-1-carbonitrile

4-(4-bromophenoxy)piperidine-1-carbonitrile (PubChem CID 118524805) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 4-(4-bromophenoxy)piperidine-1-carbonitrile.

Molecular Properties

Compound Name4-(4-bromophenoxy)piperidine-1-carbonitrile
PubChem CID118524805
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name4-(4-bromophenoxy)piperidine-1-carbonitrile
SMILESN#CN1CCC(Oc2ccc(Br)cc2)CC1
InChIInChI=1S/C12H13BrN2O/c13-10-1-3-11(4-2-10)16-12-5-7-15(9-14)8-6-12/h1-4,12H,5-8H2
InChIKeyQSFXWBPHXKQAKS-UHFFFAOYSA-N
XLogP2.77
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenoxy)piperidine-1-carbonitrile?
The IUPAC name of 4-(4-bromophenoxy)piperidine-1-carbonitrile (CID 118524805) is 4-(4-bromophenoxy)piperidine-1-carbonitrile.
What is the SMILES notation for 4-(4-bromophenoxy)piperidine-1-carbonitrile?
The canonical SMILES for 4-(4-bromophenoxy)piperidine-1-carbonitrile is N#CN1CCC(Oc2ccc(Br)cc2)CC1.
What is the InChIKey of 4-(4-bromophenoxy)piperidine-1-carbonitrile?
The InChIKey is QSFXWBPHXKQAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c13-10-1-3-11(4-2-10)16-12-5-7-15(9-14)8-6-12/h1-4,12H,5-8H2.
What are the key properties of 4-(4-bromophenoxy)piperidine-1-carbonitrile?
4-(4-bromophenoxy)piperidine-1-carbonitrile has a molecular weight of 281.15 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenoxy)piperidine-1-carbonitrile is sourced from PubChem (CID 118524805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).