1-[(3-bromophenyl)methyl]-2-oxopiperidine-4-carbonitrile

C13H13BrN2O — CID 116838048

IUPAC1-[(3-bromophenyl)methyl]-2-oxopiperidine-4-carbonitrile
SMILESN#CC1CCN(Cc2cccc(Br)c2)C(=O)C1
InChIInChI=1S/C13H13BrN2O/c14-12-3-1-2-11(6-12)9-16-5-4-10(8-15)7-13(16)17/h1-3,6,10H,4-5,7,9H2
InChIKeyPDSWFKJRKNIOLM-UHFFFAOYSA-N
MW293.16 g/mol
LogP2.71
Rot. Bonds2

About 1-[(3-bromophenyl)methyl]-2-oxopiperidine-4-carbonitrile

1-[(3-bromophenyl)methyl]-2-oxopiperidine-4-carbonitrile (PubChem CID 116838048) has the molecular formula C13H13BrN2O and a molecular weight of 293.16 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-2-oxopiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-2-oxopiperidine-4-carbonitrile
PubChem CID116838048
Molecular FormulaC13H13BrN2O
Molecular Weight293.16 g/mol
Exact Mass292.02
IUPAC Name1-[(3-bromophenyl)methyl]-2-oxopiperidine-4-carbonitrile
SMILESN#CC1CCN(Cc2cccc(Br)c2)C(=O)C1
InChIInChI=1S/C13H13BrN2O/c14-12-3-1-2-11(6-12)9-16-5-4-10(8-15)7-13(16)17/h1-3,6,10H,4-5,7,9H2
InChIKeyPDSWFKJRKNIOLM-UHFFFAOYSA-N
XLogP2.71
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(3-bromophenyl)methyl]-2-oxopiperidine-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3-bromophenyl)methyl]-2-oxopiperidine-4-carboxylic acid
CID 116837745
1-[(3-bromophenyl)methyl]pyrrolidin-2-one
CID 61414137
2-oxo-1-(2-pyridin-4-ylethyl)piperidine-4-carbonitrile
CID 116837901
1-[2-(4-fluorophenyl)ethyl]-2-oxopiperidine-4-carbonitrile
CID 116837872
1-[2-(3,4-dimethylphenyl)ethyl]-2-oxopiperidine-4-carbonitrile
CID 116837870
2-oxo-1-(2-phenoxyethyl)piperidine-4-carbonitrile
CID 116820331
4-(4-benzylpiperidine-1-carbonyl)-1-[(3-bromophenyl)methyl]pyrrolidin-2-one
CID 46109656
1-[(3-bromophenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 59017825
1-[(3-bromophenyl)methyl]azepane-2,7-dione
CID 60976376
1-[(3-bromophenyl)methyl]-4-(chloromethyl)piperidine
CID 63387610
1-[(3-bromophenyl)methyl]piperazine-2-carbonitrile
CID 79085002
3-[(3-bromophenyl)methyl]-5-(2-hydroxyethyl)-1,3-oxazolidin-2-one
CID 115064830

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-2-oxopiperidine-4-carbonitrile?
The IUPAC name of 1-[(3-bromophenyl)methyl]-2-oxopiperidine-4-carbonitrile (CID 116838048) is 1-[(3-bromophenyl)methyl]-2-oxopiperidine-4-carbonitrile.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-2-oxopiperidine-4-carbonitrile?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-2-oxopiperidine-4-carbonitrile is N#CC1CCN(Cc2cccc(Br)c2)C(=O)C1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-2-oxopiperidine-4-carbonitrile?
The InChIKey is PDSWFKJRKNIOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O/c14-12-3-1-2-11(6-12)9-16-5-4-10(8-15)7-13(16)17/h1-3,6,10H,4-5,7,9H2.
What are the key properties of 1-[(3-bromophenyl)methyl]-2-oxopiperidine-4-carbonitrile?
1-[(3-bromophenyl)methyl]-2-oxopiperidine-4-carbonitrile has a molecular weight of 293.16 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-2-oxopiperidine-4-carbonitrile is sourced from PubChem (CID 116838048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).