1-[1-(3-bromophenyl)pyrrolidin-3-yl]pyrrolidine-3-carbonitrile

C15H18BrN3 — CID 117005994

IUPAC1-[1-(3-bromophenyl)pyrrolidin-3-yl]pyrrolidine-3-carbonitrile
SMILESN#CC1CCN(C2CCN(c3cccc(Br)c3)C2)C1
InChIInChI=1S/C15H18BrN3/c16-13-2-1-3-14(8-13)19-7-5-15(11-19)18-6-4-12(9-17)10-18/h1-3,8,12,15H,4-7,10-11H2
InChIKeyCLPNXETUQZYAPL-UHFFFAOYSA-N
MW320.23 g/mol
LogP2.87
Rot. Bonds2

About 1-[1-(3-bromophenyl)pyrrolidin-3-yl]pyrrolidine-3-carbonitrile

1-[1-(3-bromophenyl)pyrrolidin-3-yl]pyrrolidine-3-carbonitrile (PubChem CID 117005994) has the molecular formula C15H18BrN3 and a molecular weight of 320.23 g/mol. Its IUPAC name is 1-[1-(3-bromophenyl)pyrrolidin-3-yl]pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-[1-(3-bromophenyl)pyrrolidin-3-yl]pyrrolidine-3-carbonitrile
PubChem CID117005994
Molecular FormulaC15H18BrN3
Molecular Weight320.23 g/mol
Exact Mass319.07
IUPAC Name1-[1-(3-bromophenyl)pyrrolidin-3-yl]pyrrolidine-3-carbonitrile
SMILESN#CC1CCN(C2CCN(c3cccc(Br)c3)C2)C1
InChIInChI=1S/C15H18BrN3/c16-13-2-1-3-14(8-13)19-7-5-15(11-19)18-6-4-12(9-17)10-18/h1-3,8,12,15H,4-7,10-11H2
InChIKeyCLPNXETUQZYAPL-UHFFFAOYSA-N
XLogP2.87
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(3-methylphenyl)piperidin-3-yl]pyrrolidine-3-carbonitrile
CID 117005823
[1-[1-(3-fluorophenyl)pyrrolidin-3-yl]pyrrolidin-3-yl]methanamine
CID 117006052
1-(3-bromophenyl)-3,3-dimethylpiperidine-4-carbonitrile
CID 117024554
1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carbonitrile
CID 127263407
1-(3-bromophenyl)aziridine-2-carbonitrile
CID 117009852
1-[1-[3-(2-methylphenyl)phenyl]piperidin-4-yl]piperidine-4-carbonitrile
CID 46988681
2-[1-(3-bromophenyl)pyrrolidin-3-yl]ethanol
CID 83981690
1-(3-bromophenyl)-5,5-dimethylpyrrolidine-3-carbonitrile
CID 117018351
3-(3-piperidin-1-ylpyrrolidin-1-yl)aniline
CID 63168101
(3R)-1-(3-bromophenyl)-3,5-dimethylpiperazine
CID 146646153
1-(3-bromophenyl)pyrrolidine
CID 7016459
1-(3-acetylphenyl)piperidine-3-carbonitrile
CID 117008107

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromophenyl)pyrrolidin-3-yl]pyrrolidine-3-carbonitrile?
The IUPAC name of 1-[1-(3-bromophenyl)pyrrolidin-3-yl]pyrrolidine-3-carbonitrile (CID 117005994) is 1-[1-(3-bromophenyl)pyrrolidin-3-yl]pyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-[1-(3-bromophenyl)pyrrolidin-3-yl]pyrrolidine-3-carbonitrile?
The canonical SMILES for 1-[1-(3-bromophenyl)pyrrolidin-3-yl]pyrrolidine-3-carbonitrile is N#CC1CCN(C2CCN(c3cccc(Br)c3)C2)C1.
What is the InChIKey of 1-[1-(3-bromophenyl)pyrrolidin-3-yl]pyrrolidine-3-carbonitrile?
The InChIKey is CLPNXETUQZYAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3/c16-13-2-1-3-14(8-13)19-7-5-15(11-19)18-6-4-12(9-17)10-18/h1-3,8,12,15H,4-7,10-11H2.
What are the key properties of 1-[1-(3-bromophenyl)pyrrolidin-3-yl]pyrrolidine-3-carbonitrile?
1-[1-(3-bromophenyl)pyrrolidin-3-yl]pyrrolidine-3-carbonitrile has a molecular weight of 320.23 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromophenyl)pyrrolidin-3-yl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 117005994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).