5-bromo-2-[3-(methylamino)pyrrolidin-1-yl]benzonitrile

C12H14BrN3 — CID 112694720

IUPAC5-bromo-2-[3-(methylamino)pyrrolidin-1-yl]benzonitrile
SMILESCNC1CCN(c2ccc(Br)cc2C#N)C1
InChIInChI=1S/C12H14BrN3/c1-15-11-4-5-16(8-11)12-3-2-10(13)6-9(12)7-14/h2-3,6,11,15H,4-5,8H2,1H3
InChIKeyDLQFXEQUFOPEJF-UHFFFAOYSA-N
MW280.17 g/mol
LogP2.12
Rot. Bonds2

About 5-bromo-2-[3-(methylamino)pyrrolidin-1-yl]benzonitrile

5-bromo-2-[3-(methylamino)pyrrolidin-1-yl]benzonitrile (PubChem CID 112694720) has the molecular formula C12H14BrN3 and a molecular weight of 280.17 g/mol. Its IUPAC name is 5-bromo-2-[3-(methylamino)pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[3-(methylamino)pyrrolidin-1-yl]benzonitrile
PubChem CID112694720
Molecular FormulaC12H14BrN3
Molecular Weight280.17 g/mol
Exact Mass279.04
IUPAC Name5-bromo-2-[3-(methylamino)pyrrolidin-1-yl]benzonitrile
SMILESCNC1CCN(c2ccc(Br)cc2C#N)C1
InChIInChI=1S/C12H14BrN3/c1-15-11-4-5-16(8-11)12-3-2-10(13)6-9(12)7-14/h2-3,6,11,15H,4-5,8H2,1H3
InChIKeyDLQFXEQUFOPEJF-UHFFFAOYSA-N
XLogP2.12
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-bromo-2-[3-(methylamino)pyrrolidin-1-yl]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

2-bromo-3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]benzonitrile
CID 107537748
5-bromo-2-[4-[2-(methylamino)ethyl]piperidin-1-yl]benzonitrile
CID 114894032
N-[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]azetidine-2-carboxamide
CID 75598412
5-bromo-2-[3-(pyrimidin-4-ylamino)pyrrolidin-1-yl]benzonitrile
CID 171996131
5-bromo-2-[4-(dimethylamino)piperidin-1-yl]benzonitrile
CID 86811095
1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylpyrrolidin-3-amine
CID 54927327
1-(4-bromo-2-cyanophenyl)-N-methylpiperidine-3-carboxamide
CID 103721853
5-bromo-2-(4-ethylpiperidin-1-yl)benzonitrile
CID 114890510
(2S)-2-[[(3S)-1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 154461815
tert-butyl N-[1-[[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamate
CID 77496359
5-bromo-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidin-1-yl]benzonitrile
CID 166681381
5-bromo-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidin-1-yl]benzonitrile
CID 156815245

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-(methylamino)pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 5-bromo-2-[3-(methylamino)pyrrolidin-1-yl]benzonitrile (CID 112694720) is 5-bromo-2-[3-(methylamino)pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 5-bromo-2-[3-(methylamino)pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 5-bromo-2-[3-(methylamino)pyrrolidin-1-yl]benzonitrile is CNC1CCN(c2ccc(Br)cc2C#N)C1.
What is the InChIKey of 5-bromo-2-[3-(methylamino)pyrrolidin-1-yl]benzonitrile?
The InChIKey is DLQFXEQUFOPEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3/c1-15-11-4-5-16(8-11)12-3-2-10(13)6-9(12)7-14/h2-3,6,11,15H,4-5,8H2,1H3.
What are the key properties of 5-bromo-2-[3-(methylamino)pyrrolidin-1-yl]benzonitrile?
5-bromo-2-[3-(methylamino)pyrrolidin-1-yl]benzonitrile has a molecular weight of 280.17 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-(methylamino)pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 112694720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).