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

C12H15BrN2O3 — CID 177197250

IUPAC(2S)-2-[(2-bromo-4-nitrophenoxy)methyl]piperidine
SMILESO=[N+]([O-])c1ccc(OC[C@@H]2CCCCN2)c(Br)c1
InChIInChI=1S/C12H15BrN2O3/c13-11-7-10(15(16)17)4-5-12(11)18-8-9-3-1-2-6-14-9/h4-5,7,9,14H,1-3,6,8H2/t9-/m0/s1
InChIKeyRVDHRARULGNRHY-VIFPVBQESA-N
MW315.17 g/mol
LogP2.88
Rot. Bonds4

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

(2S)-2-[(2-bromo-4-nitrophenoxy)methyl]piperidine (PubChem CID 177197250) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is (2S)-2-[(2-bromo-4-nitrophenoxy)methyl]piperidine.

Molecular Properties

Compound Name(2S)-2-[(2-bromo-4-nitrophenoxy)methyl]piperidine
PubChem CID177197250
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name(2S)-2-[(2-bromo-4-nitrophenoxy)methyl]piperidine
SMILESO=[N+]([O-])c1ccc(OC[C@@H]2CCCCN2)c(Br)c1
InChIInChI=1S/C12H15BrN2O3/c13-11-7-10(15(16)17)4-5-12(11)18-8-9-3-1-2-6-14-9/h4-5,7,9,14H,1-3,6,8H2/t9-/m0/s1
InChIKeyRVDHRARULGNRHY-VIFPVBQESA-N
XLogP2.88
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 ≤ 52.88
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'}

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Related Compounds

2-[(2-bromo-4-nitrophenoxy)methyl]piperidine
CID 62348467
2-[(2-chloro-5-nitrophenoxy)methyl]pyrrolidine
CID 54140908
3-bromo-5-nitro-2-[[(2S)-piperidin-2-yl]methoxy]pyridine
CID 177197280
(2S)-2-[(4-bromo-2-nitrophenoxy)methyl]pyrrolidine
CID 94406471
2-[2-(2-chloro-5-nitrophenoxy)ethyl]piperidine
CID 63991171
2-[(3-chloro-2-nitrophenoxy)methyl]piperidine
CID 113459399
2-bromo-N-cyclopropyl-4-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106640951
(2S)-2-[(3-nitrophenoxy)methyl]pyrrolidine;hydrochloride
CID 67804264
2-[(3-methyl-5-nitrophenoxy)methyl]piperidine
CID 112649703
3-nitro-4-(piperidin-2-ylmethoxy)pyridine
CID 62349163
(2R)-2-[(4-methoxy-2-nitrophenoxy)methyl]pyrrolidine
CID 102820051
2-[(5-chloro-2-methyl-4-nitrophenoxy)methyl]pyrrolidine
CID 113334615

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-bromo-4-nitrophenoxy)methyl]piperidine?
The IUPAC name of (2S)-2-[(2-bromo-4-nitrophenoxy)methyl]piperidine (CID 177197250) is (2S)-2-[(2-bromo-4-nitrophenoxy)methyl]piperidine.
What is the SMILES notation for (2S)-2-[(2-bromo-4-nitrophenoxy)methyl]piperidine?
The canonical SMILES for (2S)-2-[(2-bromo-4-nitrophenoxy)methyl]piperidine is O=[N+]([O-])c1ccc(OC[C@@H]2CCCCN2)c(Br)c1.
What is the InChIKey of (2S)-2-[(2-bromo-4-nitrophenoxy)methyl]piperidine?
The InChIKey is RVDHRARULGNRHY-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15BrN2O3/c13-11-7-10(15(16)17)4-5-12(11)18-8-9-3-1-2-6-14-9/h4-5,7,9,14H,1-3,6,8H2/t9-/m0/s1.
What are the key properties of (2S)-2-[(2-bromo-4-nitrophenoxy)methyl]piperidine?
(2S)-2-[(2-bromo-4-nitrophenoxy)methyl]piperidine has a molecular weight of 315.17 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-bromo-4-nitrophenoxy)methyl]piperidine is sourced from PubChem (CID 177197250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).