1-[2-(4-bromophenoxy)ethyl]-2-oxopiperidine-4-carbonitrile

C14H15BrN2O2 — CID 116820340

IUPAC1-[2-(4-bromophenoxy)ethyl]-2-oxopiperidine-4-carbonitrile
SMILESN#CC1CCN(CCOc2ccc(Br)cc2)C(=O)C1
InChIInChI=1S/C14H15BrN2O2/c15-12-1-3-13(4-2-12)19-8-7-17-6-5-11(10-16)9-14(17)18/h1-4,11H,5-9H2
InChIKeyNMJHOESRQSPZJQ-UHFFFAOYSA-N
MW323.19 g/mol
LogP2.59
Rot. Bonds4

About 1-[2-(4-bromophenoxy)ethyl]-2-oxopiperidine-4-carbonitrile

1-[2-(4-bromophenoxy)ethyl]-2-oxopiperidine-4-carbonitrile (PubChem CID 116820340) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is 1-[2-(4-bromophenoxy)ethyl]-2-oxopiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[2-(4-bromophenoxy)ethyl]-2-oxopiperidine-4-carbonitrile
PubChem CID116820340
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name1-[2-(4-bromophenoxy)ethyl]-2-oxopiperidine-4-carbonitrile
SMILESN#CC1CCN(CCOc2ccc(Br)cc2)C(=O)C1
InChIInChI=1S/C14H15BrN2O2/c15-12-1-3-13(4-2-12)19-8-7-17-6-5-11(10-16)9-14(17)18/h1-4,11H,5-9H2
InChIKeyNMJHOESRQSPZJQ-UHFFFAOYSA-N
XLogP2.59
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-2-oxopiperidine-4-carbonitrile?
The IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-2-oxopiperidine-4-carbonitrile (CID 116820340) is 1-[2-(4-bromophenoxy)ethyl]-2-oxopiperidine-4-carbonitrile.
What is the SMILES notation for 1-[2-(4-bromophenoxy)ethyl]-2-oxopiperidine-4-carbonitrile?
The canonical SMILES for 1-[2-(4-bromophenoxy)ethyl]-2-oxopiperidine-4-carbonitrile is N#CC1CCN(CCOc2ccc(Br)cc2)C(=O)C1.
What is the InChIKey of 1-[2-(4-bromophenoxy)ethyl]-2-oxopiperidine-4-carbonitrile?
The InChIKey is NMJHOESRQSPZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c15-12-1-3-13(4-2-12)19-8-7-17-6-5-11(10-16)9-14(17)18/h1-4,11H,5-9H2.
What are the key properties of 1-[2-(4-bromophenoxy)ethyl]-2-oxopiperidine-4-carbonitrile?
1-[2-(4-bromophenoxy)ethyl]-2-oxopiperidine-4-carbonitrile has a molecular weight of 323.19 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenoxy)ethyl]-2-oxopiperidine-4-carbonitrile is sourced from PubChem (CID 116820340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).