3-[(4-bromo-2-nitrophenoxy)methyl]piperidine

C12H15BrN2O3 — CID 55211128

IUPAC3-[(4-bromo-2-nitrophenoxy)methyl]piperidine
SMILESO=[N+]([O-])c1cc(Br)ccc1OCC1CCCNC1
InChIInChI=1S/C12H15BrN2O3/c13-10-3-4-12(11(6-10)15(16)17)18-8-9-2-1-5-14-7-9/h3-4,6,9,14H,1-2,5,7-8H2
InChIKeyUIGOMKCDUOMMMJ-UHFFFAOYSA-N
MW315.17 g/mol
LogP2.74
Rot. Bonds4

About 3-[(4-bromo-2-nitrophenoxy)methyl]piperidine

3-[(4-bromo-2-nitrophenoxy)methyl]piperidine (PubChem CID 55211128) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 3-[(4-bromo-2-nitrophenoxy)methyl]piperidine.

Molecular Properties

Compound Name3-[(4-bromo-2-nitrophenoxy)methyl]piperidine
PubChem CID55211128
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name3-[(4-bromo-2-nitrophenoxy)methyl]piperidine
SMILESO=[N+]([O-])c1cc(Br)ccc1OCC1CCCNC1
InChIInChI=1S/C12H15BrN2O3/c13-10-3-4-12(11(6-10)15(16)17)18-8-9-2-1-5-14-7-9/h3-4,6,9,14H,1-2,5,7-8H2
InChIKeyUIGOMKCDUOMMMJ-UHFFFAOYSA-N
XLogP2.74
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.74
H-Bond Donors ≤ 51
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'}

Analyze 3-[(4-bromo-2-nitrophenoxy)methyl]piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(4-bromo-2-nitrophenoxy)methyl]pyrrolidine
CID 94406471
3-[(2,4-dibromophenoxy)methyl]piperidine;hydrochloride
CID 56831044
3-[(2,4-dinitrophenoxy)methyl]pyrrolidine
CID 62370512
(3R)-3-[(4-bromo-2-ethylphenoxy)methyl]piperidine
CID 86321965
(3R)-3-[(4-bromo-2-methylphenoxy)methyl]piperidine
CID 26190956
3-[(2-fluoro-5-methoxy-4-nitrophenoxy)methyl]piperidine
CID 107260647
5-bromo-2-nitro-N-(2-piperidin-3-ylethyl)aniline
CID 65343623
N-(4-bromo-2-nitrophenyl)-2-piperidin-3-ylacetamide
CID 62674890
3-[(5-chloro-2-methyl-4-nitrophenoxy)methyl]piperidine
CID 115556271
2-[(4-bromo-2-nitrophenoxy)methyl]oxirane
CID 65430510
N-methyl-3-nitro-4-(pyrrolidin-3-ylmethoxy)benzenesulfonamide
CID 62372465
N-methyl-3-nitro-4-(pyrrolidin-3-ylmethoxy)benzamide
CID 82999537

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-nitrophenoxy)methyl]piperidine?
The IUPAC name of 3-[(4-bromo-2-nitrophenoxy)methyl]piperidine (CID 55211128) is 3-[(4-bromo-2-nitrophenoxy)methyl]piperidine.
What is the SMILES notation for 3-[(4-bromo-2-nitrophenoxy)methyl]piperidine?
The canonical SMILES for 3-[(4-bromo-2-nitrophenoxy)methyl]piperidine is O=[N+]([O-])c1cc(Br)ccc1OCC1CCCNC1.
What is the InChIKey of 3-[(4-bromo-2-nitrophenoxy)methyl]piperidine?
The InChIKey is UIGOMKCDUOMMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c13-10-3-4-12(11(6-10)15(16)17)18-8-9-2-1-5-14-7-9/h3-4,6,9,14H,1-2,5,7-8H2.
What are the key properties of 3-[(4-bromo-2-nitrophenoxy)methyl]piperidine?
3-[(4-bromo-2-nitrophenoxy)methyl]piperidine has a molecular weight of 315.17 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-nitrophenoxy)methyl]piperidine is sourced from PubChem (CID 55211128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).