1-[2-(2-bromophenoxy)ethyl]-6-oxopiperidine-3-carbonitrile

C14H15BrN2O2 — CID 116820351

IUPAC1-[2-(2-bromophenoxy)ethyl]-6-oxopiperidine-3-carbonitrile
SMILESN#CC1CCC(=O)N(CCOc2ccccc2Br)C1
InChIInChI=1S/C14H15BrN2O2/c15-12-3-1-2-4-13(12)19-8-7-17-10-11(9-16)5-6-14(17)18/h1-4,11H,5-8,10H2
InChIKeyMZHFROSWVHKKAY-UHFFFAOYSA-N
MW323.19 g/mol
LogP2.59
Rot. Bonds4

About 1-[2-(2-bromophenoxy)ethyl]-6-oxopiperidine-3-carbonitrile

1-[2-(2-bromophenoxy)ethyl]-6-oxopiperidine-3-carbonitrile (PubChem CID 116820351) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is 1-[2-(2-bromophenoxy)ethyl]-6-oxopiperidine-3-carbonitrile.

Molecular Properties

Compound Name1-[2-(2-bromophenoxy)ethyl]-6-oxopiperidine-3-carbonitrile
PubChem CID116820351
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name1-[2-(2-bromophenoxy)ethyl]-6-oxopiperidine-3-carbonitrile
SMILESN#CC1CCC(=O)N(CCOc2ccccc2Br)C1
InChIInChI=1S/C14H15BrN2O2/c15-12-3-1-2-4-13(12)19-8-7-17-10-11(9-16)5-6-14(17)18/h1-4,11H,5-8,10H2
InChIKeyMZHFROSWVHKKAY-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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Related Compounds

1-[2-(2,3-dimethylphenoxy)ethyl]-5-oxopyrrolidine-3-carbonitrile
CID 82089561
1-(3-methylbutyl)-6-oxopiperidine-3-carbonitrile
CID 116837809
1-[2-(1-benzofuran-3-yl)ethyl]-6-oxopiperidine-3-carbonitrile
CID 116837850
1-[(5-bromo-2-methoxyphenyl)methyl]-6-oxopiperidine-3-carbonitrile
CID 116837942
1-[2-(2,4-difluorophenyl)ethyl]-6-oxopiperidine-3-carbonitrile
CID 116837830
2-oxo-1-(2-phenoxyethyl)piperidine-4-carbonitrile
CID 116820331
1-[2-(3-fluorophenoxy)ethyl]-5-oxopyrrolidine-3-carbonitrile
CID 82086762
1-[3-(2-bromophenoxy)propyl]piperidin-4-one
CID 39452155
1-[2-(5-chlorothiophen-2-yl)ethyl]-6-oxopiperidine-3-carbonitrile
CID 116837824
1-[2-(2-chlorophenoxy)ethyl]piperidine-4-carbonitrile
CID 39364417
1-[2-(4-bromophenoxy)ethyl]-2-oxopiperidine-4-carbonitrile
CID 116820340
(2R,5R)-1-[2-(2-bromophenoxy)ethyl]-2,5-dimethyl-2,5-dihydropyrrole
CID 91216513

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromophenoxy)ethyl]-6-oxopiperidine-3-carbonitrile?
The IUPAC name of 1-[2-(2-bromophenoxy)ethyl]-6-oxopiperidine-3-carbonitrile (CID 116820351) is 1-[2-(2-bromophenoxy)ethyl]-6-oxopiperidine-3-carbonitrile.
What is the SMILES notation for 1-[2-(2-bromophenoxy)ethyl]-6-oxopiperidine-3-carbonitrile?
The canonical SMILES for 1-[2-(2-bromophenoxy)ethyl]-6-oxopiperidine-3-carbonitrile is N#CC1CCC(=O)N(CCOc2ccccc2Br)C1.
What is the InChIKey of 1-[2-(2-bromophenoxy)ethyl]-6-oxopiperidine-3-carbonitrile?
The InChIKey is MZHFROSWVHKKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c15-12-3-1-2-4-13(12)19-8-7-17-10-11(9-16)5-6-14(17)18/h1-4,11H,5-8,10H2.
What are the key properties of 1-[2-(2-bromophenoxy)ethyl]-6-oxopiperidine-3-carbonitrile?
1-[2-(2-bromophenoxy)ethyl]-6-oxopiperidine-3-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-(2-bromophenoxy)ethyl]-6-oxopiperidine-3-carbonitrile is sourced from PubChem (CID 116820351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).