3-bromo-5-pyrrolidin-1-ylbenzonitrile

C11H11BrN2 — CID 59541072

IUPAC3-bromo-5-pyrrolidin-1-ylbenzonitrile
SMILESN#Cc1cc(Br)cc(N2CCCC2)c1
InChIInChI=1S/C11H11BrN2/c12-10-5-9(8-13)6-11(7-10)14-3-1-2-4-14/h5-7H,1-4H2
InChIKeyZQXHUVROIPCLPL-UHFFFAOYSA-N
MW251.13 g/mol
LogP2.92
Rot. Bonds1

About 3-bromo-5-pyrrolidin-1-ylbenzonitrile

3-bromo-5-pyrrolidin-1-ylbenzonitrile (PubChem CID 59541072) has the molecular formula C11H11BrN2 and a molecular weight of 251.13 g/mol. Its IUPAC name is 3-bromo-5-pyrrolidin-1-ylbenzonitrile.

Molecular Properties

Compound Name3-bromo-5-pyrrolidin-1-ylbenzonitrile
PubChem CID59541072
Molecular FormulaC11H11BrN2
Molecular Weight251.13 g/mol
Exact Mass250.01
IUPAC Name3-bromo-5-pyrrolidin-1-ylbenzonitrile
SMILESN#Cc1cc(Br)cc(N2CCCC2)c1
InChIInChI=1S/C11H11BrN2/c12-10-5-9(8-13)6-11(7-10)14-3-1-2-4-14/h5-7H,1-4H2
InChIKeyZQXHUVROIPCLPL-UHFFFAOYSA-N
XLogP2.92
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.13
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Bromo-4-(dimethylamino)benzonitrile
CID 57927000
3-Bromo-5-(methylamino)benzonitrile hydrochloride
CID 165751426
3-[(4-Bromophenyl)methyl-methylamino]benzonitrile
CID 61687961
3-Dimethylamino-5-trifluoromethylbromobenzene
CID 18543036
1-(3-Bromo-5-(trifluoromethyl)phenyl)pyrrolidine
CID 68351271
3-Bromo-5-(methylamino)benzonitrile
CID 69032786
5-Bromo-2-(3-fluoropyrrolidin-1-YL)benzonitrile
CID 124162922
(R)-5-Bromo-2-(3-fluoropyrrolidin-1-YL)benzonitrile
CID 124163015
(S)-5-Bromo-2-(3-fluoropyrrolidin-1-YL)benzonitrile
CID 124163054
1-[3-Bromo-5-(trifluoromethyl)phenyl]-2,5-dimethyl-2,3-dihydropyrrole
CID 143482506
3-bromo-5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]aniline
CID 150670397
1-[3-Bromo-5-(difluoromethyl)-2-fluorophenyl]pyrrolidine
CID 176092972

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-pyrrolidin-1-ylbenzonitrile?
The IUPAC name of 3-bromo-5-pyrrolidin-1-ylbenzonitrile (CID 59541072) is 3-bromo-5-pyrrolidin-1-ylbenzonitrile.
What is the SMILES notation for 3-bromo-5-pyrrolidin-1-ylbenzonitrile?
The canonical SMILES for 3-bromo-5-pyrrolidin-1-ylbenzonitrile is N#Cc1cc(Br)cc(N2CCCC2)c1.
What is the InChIKey of 3-bromo-5-pyrrolidin-1-ylbenzonitrile?
The InChIKey is ZQXHUVROIPCLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2/c12-10-5-9(8-13)6-11(7-10)14-3-1-2-4-14/h5-7H,1-4H2.
What are the key properties of 3-bromo-5-pyrrolidin-1-ylbenzonitrile?
3-bromo-5-pyrrolidin-1-ylbenzonitrile has a molecular weight of 251.13 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-pyrrolidin-1-ylbenzonitrile is sourced from PubChem (CID 59541072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).