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

C14H17BrN2O — CID 102816196

IUPAC3-bromo-5-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzonitrile
SMILESN#Cc1cc(Br)cc(N2CCCC2CCCO)c1
InChIInChI=1S/C14H17BrN2O/c15-12-7-11(10-16)8-14(9-12)17-5-1-3-13(17)4-2-6-18/h7-9,13,18H,1-6H2
InChIKeyMYXMFSFXDHYKFI-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.06
Rot. Bonds4

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

3-bromo-5-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzonitrile (PubChem CID 102816196) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is 3-bromo-5-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzonitrile
PubChem CID102816196
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name3-bromo-5-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzonitrile
SMILESN#Cc1cc(Br)cc(N2CCCC2CCCO)c1
InChIInChI=1S/C14H17BrN2O/c15-12-7-11(10-16)8-14(9-12)17-5-1-3-13(17)4-2-6-18/h7-9,13,18H,1-6H2
InChIKeyMYXMFSFXDHYKFI-UHFFFAOYSA-N
XLogP3.06
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-6-[2-(3-hydroxypropyl)pyrrolidin-1-yl]pyridine-4-carbonitrile
CID 83076327
3-bromo-5-(2-methylazepan-1-yl)benzonitrile
CID 102816533
3-[1-(5-bromopyrimidin-2-yl)pyrrolidin-2-yl]propan-1-ol
CID 63873222
3-[1-[4-bromo-2-(hydroxymethyl)phenyl]pyrrolidin-2-yl]propan-1-ol
CID 114061400
3-[2-(hydroxymethyl)piperidin-1-yl]benzonitrile
CID 12018198
3-bromo-5-(2,4-dimethyl-1,4-diazepan-1-yl)benzonitrile
CID 114086783
3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-bromobenzonitrile
CID 102815964
3-[1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]propan-1-ol
CID 62648788
4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzaldehyde
CID 62468113
3-fluoro-5-[2-[2-(methylamino)ethyl]piperidin-1-yl]benzonitrile
CID 102819045
[1-(5-bromo-3-pyridinyl)pyrrolidin-2-yl]methanol
CID 89439842
(3,5-dibromophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 103932935

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 3-bromo-5-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzonitrile (CID 102816196) is 3-bromo-5-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 3-bromo-5-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 3-bromo-5-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzonitrile is N#Cc1cc(Br)cc(N2CCCC2CCCO)c1.
What is the InChIKey of 3-bromo-5-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzonitrile?
The InChIKey is MYXMFSFXDHYKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c15-12-7-11(10-16)8-14(9-12)17-5-1-3-13(17)4-2-6-18/h7-9,13,18H,1-6H2.
What are the key properties of 3-bromo-5-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzonitrile?
3-bromo-5-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzonitrile has a molecular weight of 309.21 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 102816196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).