1-[(4-bromo-3-nitrophenyl)methyl]-3-pyrrolidin-1-ylpyrrolidine

C15H20BrN3O2 — CID 115557768

IUPAC1-[(4-bromo-3-nitrophenyl)methyl]-3-pyrrolidin-1-ylpyrrolidine
SMILESO=[N+]([O-])c1cc(CN2CCC(N3CCCC3)C2)ccc1Br
InChIInChI=1S/C15H20BrN3O2/c16-14-4-3-12(9-15(14)19(20)21)10-17-8-5-13(11-17)18-6-1-2-7-18/h3-4,9,13H,1-2,5-8,10-11H2
InChIKeyJJXCHSOJWSXXCE-UHFFFAOYSA-N
MW354.25 g/mol
LogP3.03
Rot. Bonds4

About 1-[(4-bromo-3-nitrophenyl)methyl]-3-pyrrolidin-1-ylpyrrolidine

1-[(4-bromo-3-nitrophenyl)methyl]-3-pyrrolidin-1-ylpyrrolidine (PubChem CID 115557768) has the molecular formula C15H20BrN3O2 and a molecular weight of 354.25 g/mol. Its IUPAC name is 1-[(4-bromo-3-nitrophenyl)methyl]-3-pyrrolidin-1-ylpyrrolidine.

Molecular Properties

Compound Name1-[(4-bromo-3-nitrophenyl)methyl]-3-pyrrolidin-1-ylpyrrolidine
PubChem CID115557768
Molecular FormulaC15H20BrN3O2
Molecular Weight354.25 g/mol
Exact Mass353.07
IUPAC Name1-[(4-bromo-3-nitrophenyl)methyl]-3-pyrrolidin-1-ylpyrrolidine
SMILESO=[N+]([O-])c1cc(CN2CCC(N3CCCC3)C2)ccc1Br
InChIInChI=1S/C15H20BrN3O2/c16-14-4-3-12(9-15(14)19(20)21)10-17-8-5-13(11-17)18-6-1-2-7-18/h3-4,9,13H,1-2,5-8,10-11H2
InChIKeyJJXCHSOJWSXXCE-UHFFFAOYSA-N
XLogP3.03
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 53.03
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

1-[(4-bromo-3-nitrophenyl)methyl]piperidin-3-amine
CID 115558460
2-bromo-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline
CID 115557190
1-[(4-bromo-3-nitrophenyl)methyl]-4-methylpiperidine
CID 113335244
2-bromo-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]phenol
CID 82980206
1-[1-[(4-methyl-3-nitrophenyl)methyl]pyrrolidin-3-yl]piperazine
CID 120968332
1-[1-[(4-bromophenyl)methyl]pyrrolidin-3-yl]piperidine
CID 55159178
1-[1-[(3-chloro-4-nitrophenyl)methyl]pyrrolidin-3-yl]piperazine
CID 120968007
1-[1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120967908
1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine
CID 113222699
1-[(4-bromo-3-nitrophenyl)methyl]-3,5-dimethylpiperazine
CID 115558500
1-[(4-bromo-3-nitrophenyl)methyl]-3,4-dimethoxypyrrolidine
CID 103532659
2-[1-[(4-bromo-3-nitrophenyl)methyl]piperidin-4-yl]-N-methylethanamine
CID 115558520

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-3-nitrophenyl)methyl]-3-pyrrolidin-1-ylpyrrolidine?
The IUPAC name of 1-[(4-bromo-3-nitrophenyl)methyl]-3-pyrrolidin-1-ylpyrrolidine (CID 115557768) is 1-[(4-bromo-3-nitrophenyl)methyl]-3-pyrrolidin-1-ylpyrrolidine.
What is the SMILES notation for 1-[(4-bromo-3-nitrophenyl)methyl]-3-pyrrolidin-1-ylpyrrolidine?
The canonical SMILES for 1-[(4-bromo-3-nitrophenyl)methyl]-3-pyrrolidin-1-ylpyrrolidine is O=[N+]([O-])c1cc(CN2CCC(N3CCCC3)C2)ccc1Br.
What is the InChIKey of 1-[(4-bromo-3-nitrophenyl)methyl]-3-pyrrolidin-1-ylpyrrolidine?
The InChIKey is JJXCHSOJWSXXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O2/c16-14-4-3-12(9-15(14)19(20)21)10-17-8-5-13(11-17)18-6-1-2-7-18/h3-4,9,13H,1-2,5-8,10-11H2.
What are the key properties of 1-[(4-bromo-3-nitrophenyl)methyl]-3-pyrrolidin-1-ylpyrrolidine?
1-[(4-bromo-3-nitrophenyl)methyl]-3-pyrrolidin-1-ylpyrrolidine has a molecular weight of 354.25 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-3-nitrophenyl)methyl]-3-pyrrolidin-1-ylpyrrolidine is sourced from PubChem (CID 115557768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).