4-bromo-2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile

C14H16BrN3O — CID 114901546

IUPAC4-bromo-2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile
SMILESCN(CC(=O)N1CCCC1)c1cc(Br)ccc1C#N
InChIInChI=1S/C14H16BrN3O/c1-17(10-14(19)18-6-2-3-7-18)13-8-12(15)5-4-11(13)9-16/h4-5,8H,2-3,6-7,10H2,1H3
InChIKeyQTCPMUSENHYUJT-UHFFFAOYSA-N
MW322.21 g/mol
LogP2.38
Rot. Bonds3

About 4-bromo-2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile

4-bromo-2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile (PubChem CID 114901546) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 4-bromo-2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile
PubChem CID114901546
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name4-bromo-2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile
SMILESCN(CC(=O)N1CCCC1)c1cc(Br)ccc1C#N
InChIInChI=1S/C14H16BrN3O/c1-17(10-14(19)18-6-2-3-7-18)13-8-12(15)5-4-11(13)9-16/h4-5,8H,2-3,6-7,10H2,1H3
InChIKeyQTCPMUSENHYUJT-UHFFFAOYSA-N
XLogP2.38
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-bromo-2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile 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

ethyl 2-(5-bromo-2-cyano-N-methylanilino)acetate
CID 114901626
2-(4-bromo-N-methyl-2-nitroanilino)-1-pyrrolidin-1-ylethanone
CID 47014309
4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile
CID 55025728
5-bromo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzonitrile
CID 114235947
5-fluoro-2-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile
CID 63674652
2-fluoro-5-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzonitrile
CID 103758318
1-(azepan-1-yl)-2-[(4-bromophenyl)methyl-methylamino]ethanone
CID 78791393
3-amino-4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzamide
CID 61438484
2-(2-amino-N-methylanilino)-1-pyrrolidin-1-ylethanone
CID 61438205
4-bromo-2-[methyl(oxan-2-ylmethyl)amino]benzonitrile
CID 114901540
2-(2-amino-4-chloro-N-methylanilino)-1-pyrrolidin-1-ylethanone
CID 61438204
5-bromo-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile
CID 114890672

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile?
The IUPAC name of 4-bromo-2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile (CID 114901546) is 4-bromo-2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile?
The canonical SMILES for 4-bromo-2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile is CN(CC(=O)N1CCCC1)c1cc(Br)ccc1C#N.
What is the InChIKey of 4-bromo-2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile?
The InChIKey is QTCPMUSENHYUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-17(10-14(19)18-6-2-3-7-18)13-8-12(15)5-4-11(13)9-16/h4-5,8H,2-3,6-7,10H2,1H3.
What are the key properties of 4-bromo-2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile?
4-bromo-2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile has a molecular weight of 322.21 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile is sourced from PubChem (CID 114901546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).