1-[(5-bromo-2-methoxyphenyl)methyl]-6-oxopiperidine-3-carbonitrile

C14H15BrN2O2 — CID 116837942

IUPAC1-[(5-bromo-2-methoxyphenyl)methyl]-6-oxopiperidine-3-carbonitrile
SMILESCOc1ccc(Br)cc1CN1CC(C#N)CCC1=O
InChIInChI=1S/C14H15BrN2O2/c1-19-13-4-3-12(15)6-11(13)9-17-8-10(7-16)2-5-14(17)18/h3-4,6,10H,2,5,8-9H2,1H3
InChIKeyPFRFHLQBDBLGBM-UHFFFAOYSA-N
MW323.19 g/mol
LogP2.72
Rot. Bonds3

About 1-[(5-bromo-2-methoxyphenyl)methyl]-6-oxopiperidine-3-carbonitrile

1-[(5-bromo-2-methoxyphenyl)methyl]-6-oxopiperidine-3-carbonitrile (PubChem CID 116837942) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is 1-[(5-bromo-2-methoxyphenyl)methyl]-6-oxopiperidine-3-carbonitrile.

Molecular Properties

Compound Name1-[(5-bromo-2-methoxyphenyl)methyl]-6-oxopiperidine-3-carbonitrile
PubChem CID116837942
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name1-[(5-bromo-2-methoxyphenyl)methyl]-6-oxopiperidine-3-carbonitrile
SMILESCOc1ccc(Br)cc1CN1CC(C#N)CCC1=O
InChIInChI=1S/C14H15BrN2O2/c1-19-13-4-3-12(15)6-11(13)9-17-8-10(7-16)2-5-14(17)18/h3-4,6,10H,2,5,8-9H2,1H3
InChIKeyPFRFHLQBDBLGBM-UHFFFAOYSA-N
XLogP2.72
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(5-bromo-2-methoxyphenyl)methyl]-6-oxopiperidine-3-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-fluoro-4-methoxyphenyl)methyl]-6-oxopiperidine-3-carbonitrile
CID 116837933
2-[(5-bromo-2-methoxyphenyl)methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82863802
1-[(5-bromo-2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-sulfonamide
CID 168717385
1-[(2,4-dimethylphenyl)methyl]-6-oxopiperidine-3-carbonitrile
CID 116837935
1-[(5-bromo-2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 62874011
1-[(5-bromo-2-methoxyphenyl)methyl]piperidine-2,6-dione
CID 54970604
2-[(5-bromo-2-methoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 78950366
1-[(5-bromo-2-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 65361687
1-[(5-bromo-2-methoxyphenyl)methyl]-2-(bromomethyl)pyrrolidine
CID 80668876
1-[(5-bromo-2-methoxyphenyl)methyl]-3-(bromomethyl)pyrrolidine
CID 80691732
1-[(5-bromo-2-methoxyphenyl)methyl]piperazine-2-carbonitrile
CID 79085242
7-[(5-bromo-2-methoxyphenyl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79091276

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-6-oxopiperidine-3-carbonitrile?
The IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-6-oxopiperidine-3-carbonitrile (CID 116837942) is 1-[(5-bromo-2-methoxyphenyl)methyl]-6-oxopiperidine-3-carbonitrile.
What is the SMILES notation for 1-[(5-bromo-2-methoxyphenyl)methyl]-6-oxopiperidine-3-carbonitrile?
The canonical SMILES for 1-[(5-bromo-2-methoxyphenyl)methyl]-6-oxopiperidine-3-carbonitrile is COc1ccc(Br)cc1CN1CC(C#N)CCC1=O.
What is the InChIKey of 1-[(5-bromo-2-methoxyphenyl)methyl]-6-oxopiperidine-3-carbonitrile?
The InChIKey is PFRFHLQBDBLGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c1-19-13-4-3-12(15)6-11(13)9-17-8-10(7-16)2-5-14(17)18/h3-4,6,10H,2,5,8-9H2,1H3.
What are the key properties of 1-[(5-bromo-2-methoxyphenyl)methyl]-6-oxopiperidine-3-carbonitrile?
1-[(5-bromo-2-methoxyphenyl)methyl]-6-oxopiperidine-3-carbonitrile has a molecular weight of 323.19 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-methoxyphenyl)methyl]-6-oxopiperidine-3-carbonitrile is sourced from PubChem (CID 116837942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).