3-[1-(4-bromo-2-nitrophenyl)pyrrolidin-2-yl]pyridine

C15H14BrN3O2 — CID 60699203

IUPAC3-[1-(4-bromo-2-nitrophenyl)pyrrolidin-2-yl]pyridine
SMILESO=[N+]([O-])c1cc(Br)ccc1N1CCCC1c1cccnc1
InChIInChI=1S/C15H14BrN3O2/c16-12-5-6-14(15(9-12)19(20)21)18-8-2-4-13(18)11-3-1-7-17-10-11/h1,3,5-7,9-10,13H,2,4,8H2
InChIKeyYXTRCJOUNBJTGY-UHFFFAOYSA-N
MW348.20 g/mol
LogP4.09
Rot. Bonds3

About 3-[1-(4-bromo-2-nitrophenyl)pyrrolidin-2-yl]pyridine

3-[1-(4-bromo-2-nitrophenyl)pyrrolidin-2-yl]pyridine (PubChem CID 60699203) has the molecular formula C15H14BrN3O2 and a molecular weight of 348.20 g/mol. Its IUPAC name is 3-[1-(4-bromo-2-nitrophenyl)pyrrolidin-2-yl]pyridine.

Molecular Properties

Compound Name3-[1-(4-bromo-2-nitrophenyl)pyrrolidin-2-yl]pyridine
PubChem CID60699203
Molecular FormulaC15H14BrN3O2
Molecular Weight348.20 g/mol
Exact Mass347.03
IUPAC Name3-[1-(4-bromo-2-nitrophenyl)pyrrolidin-2-yl]pyridine
SMILESO=[N+]([O-])c1cc(Br)ccc1N1CCCC1c1cccnc1
InChIInChI=1S/C15H14BrN3O2/c16-12-5-6-14(15(9-12)19(20)21)18-8-2-4-13(18)11-3-1-7-17-10-11/h1,3,5-7,9-10,13H,2,4,8H2
InChIKeyYXTRCJOUNBJTGY-UHFFFAOYSA-N
XLogP4.09
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-nitro-4-(2-pyridin-3-ylpyrrolidin-1-yl)benzonitrile
CID 18100802
4-[(2S)-1-(4-fluoro-2-nitrophenyl)pyrrolidin-2-yl]pyridine
CID 125136131
1-(4-bromo-2-nitrophenyl)-2-propan-2-ylpyrrolidine
CID 62897062
3-nitro-4-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]benzonitrile
CID 125136128
1-[[1-(4-bromo-2-nitrophenyl)pyrrolidin-2-yl]methyl]imidazole
CID 133336652
1-(5-bromo-4-fluoro-2-nitrophenyl)-2-phenylpyrrolidine
CID 118141821
[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methanone
CID 25415500
4-[1-(4-iodo-2-nitrophenyl)pyrrolidin-2-yl]-1-methylpyrazole
CID 133280914
3-bromo-5-methyl-2-(2-pyridin-3-ylpyrrolidin-1-yl)pyridine
CID 105367698
1-(4-bromo-2-nitrophenyl)-2-pyrrolidin-2-ylpiperidine
CID 63254283
(5-bromo-2-methylphenyl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 65311628
[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]-cyclopropylmethanone
CID 156648822

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromo-2-nitrophenyl)pyrrolidin-2-yl]pyridine?
The IUPAC name of 3-[1-(4-bromo-2-nitrophenyl)pyrrolidin-2-yl]pyridine (CID 60699203) is 3-[1-(4-bromo-2-nitrophenyl)pyrrolidin-2-yl]pyridine.
What is the SMILES notation for 3-[1-(4-bromo-2-nitrophenyl)pyrrolidin-2-yl]pyridine?
The canonical SMILES for 3-[1-(4-bromo-2-nitrophenyl)pyrrolidin-2-yl]pyridine is O=[N+]([O-])c1cc(Br)ccc1N1CCCC1c1cccnc1.
What is the InChIKey of 3-[1-(4-bromo-2-nitrophenyl)pyrrolidin-2-yl]pyridine?
The InChIKey is YXTRCJOUNBJTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O2/c16-12-5-6-14(15(9-12)19(20)21)18-8-2-4-13(18)11-3-1-7-17-10-11/h1,3,5-7,9-10,13H,2,4,8H2.
What are the key properties of 3-[1-(4-bromo-2-nitrophenyl)pyrrolidin-2-yl]pyridine?
3-[1-(4-bromo-2-nitrophenyl)pyrrolidin-2-yl]pyridine has a molecular weight of 348.20 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromo-2-nitrophenyl)pyrrolidin-2-yl]pyridine is sourced from PubChem (CID 60699203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).