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

C15H20BrN3O2 — CID 63175015

IUPAC1-[1-(4-bromo-2-nitrophenyl)pyrrolidin-3-yl]piperidine
SMILESO=[N+]([O-])c1cc(Br)ccc1N1CCC(N2CCCCC2)C1
InChIInChI=1S/C15H20BrN3O2/c16-12-4-5-14(15(10-12)19(20)21)18-9-6-13(11-18)17-7-2-1-3-8-17/h4-5,10,13H,1-3,6-9,11H2
InChIKeyMYTGMBFRFBAOJR-UHFFFAOYSA-N
MW354.25 g/mol
LogP3.42
Rot. Bonds3

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

1-[1-(4-bromo-2-nitrophenyl)pyrrolidin-3-yl]piperidine (PubChem CID 63175015) has the molecular formula C15H20BrN3O2 and a molecular weight of 354.25 g/mol. Its IUPAC name is 1-[1-(4-bromo-2-nitrophenyl)pyrrolidin-3-yl]piperidine.

Molecular Properties

Compound Name1-[1-(4-bromo-2-nitrophenyl)pyrrolidin-3-yl]piperidine
PubChem CID63175015
Molecular FormulaC15H20BrN3O2
Molecular Weight354.25 g/mol
Exact Mass353.07
IUPAC Name1-[1-(4-bromo-2-nitrophenyl)pyrrolidin-3-yl]piperidine
SMILESO=[N+]([O-])c1cc(Br)ccc1N1CCC(N2CCCCC2)C1
InChIInChI=1S/C15H20BrN3O2/c16-12-4-5-14(15(10-12)19(20)21)18-9-6-13(11-18)17-7-2-1-3-8-17/h4-5,10,13H,1-3,6-9,11H2
InChIKeyMYTGMBFRFBAOJR-UHFFFAOYSA-N
XLogP3.42
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 53.42
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-[1-(4-bromo-2-nitrophenyl)pyrrolidin-3-yl]-4-ethylpiperazine
CID 133292809
1-(4-bromo-2-nitrophenyl)piperidin-3-ol
CID 55362682
2-(4-bromo-2-nitrophenyl)-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 78992221
1-(4-bromo-2-nitrophenyl)-3-tert-butylpyrrolidine
CID 113418501
1-(4-bromo-2-nitrophenyl)-3-ethylpiperidin-4-amine
CID 81459176
methyl 3-[3-nitro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)phenyl]prop-2-enoate
CID 72684929
1-(4-bromo-2-nitrophenyl)azetidin-3-amine
CID 65250097
[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]-cyclopropylmethanone
CID 156648822
ethyl (3S)-1-(4-bromo-2-nitrophenyl)piperidine-3-carboxylate
CID 133374384
3-(4-bromo-2-nitrophenyl)-3-azaspiro[5.5]undecane
CID 63463351
1-[1-(4,5-dimethoxy-2-nitrophenyl)piperidin-3-yl]azepane
CID 133454460
4-(4-bromo-2-nitrophenyl)-2-ethyl-1-methylpiperazine
CID 63603728

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromo-2-nitrophenyl)pyrrolidin-3-yl]piperidine?
The IUPAC name of 1-[1-(4-bromo-2-nitrophenyl)pyrrolidin-3-yl]piperidine (CID 63175015) is 1-[1-(4-bromo-2-nitrophenyl)pyrrolidin-3-yl]piperidine.
What is the SMILES notation for 1-[1-(4-bromo-2-nitrophenyl)pyrrolidin-3-yl]piperidine?
The canonical SMILES for 1-[1-(4-bromo-2-nitrophenyl)pyrrolidin-3-yl]piperidine is O=[N+]([O-])c1cc(Br)ccc1N1CCC(N2CCCCC2)C1.
What is the InChIKey of 1-[1-(4-bromo-2-nitrophenyl)pyrrolidin-3-yl]piperidine?
The InChIKey is MYTGMBFRFBAOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O2/c16-12-4-5-14(15(10-12)19(20)21)18-9-6-13(11-18)17-7-2-1-3-8-17/h4-5,10,13H,1-3,6-9,11H2.
What are the key properties of 1-[1-(4-bromo-2-nitrophenyl)pyrrolidin-3-yl]piperidine?
1-[1-(4-bromo-2-nitrophenyl)pyrrolidin-3-yl]piperidine has a molecular weight of 354.25 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromo-2-nitrophenyl)pyrrolidin-3-yl]piperidine is sourced from PubChem (CID 63175015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).