3-bromo-4-methyl-5-nitro-2-(piperidin-2-ylmethoxy)pyridine

C12H16BrN3O3 — CID 104508429

IUPAC3-bromo-4-methyl-5-nitro-2-(piperidin-2-ylmethoxy)pyridine
SMILESCc1c([N+](=O)[O-])cnc(OCC2CCCCN2)c1Br
InChIInChI=1S/C12H16BrN3O3/c1-8-10(16(17)18)6-15-12(11(8)13)19-7-9-4-2-3-5-14-9/h6,9,14H,2-5,7H2,1H3
InChIKeyVTRSLMYVPNTKEC-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.58
Rot. Bonds4

About 3-bromo-4-methyl-5-nitro-2-(piperidin-2-ylmethoxy)pyridine

3-bromo-4-methyl-5-nitro-2-(piperidin-2-ylmethoxy)pyridine (PubChem CID 104508429) has the molecular formula C12H16BrN3O3 and a molecular weight of 330.18 g/mol. Its IUPAC name is 3-bromo-4-methyl-5-nitro-2-(piperidin-2-ylmethoxy)pyridine.

Molecular Properties

Compound Name3-bromo-4-methyl-5-nitro-2-(piperidin-2-ylmethoxy)pyridine
PubChem CID104508429
Molecular FormulaC12H16BrN3O3
Molecular Weight330.18 g/mol
Exact Mass329.04
IUPAC Name3-bromo-4-methyl-5-nitro-2-(piperidin-2-ylmethoxy)pyridine
SMILESCc1c([N+](=O)[O-])cnc(OCC2CCCCN2)c1Br
InChIInChI=1S/C12H16BrN3O3/c1-8-10(16(17)18)6-15-12(11(8)13)19-7-9-4-2-3-5-14-9/h6,9,14H,2-5,7H2,1H3
InChIKeyVTRSLMYVPNTKEC-UHFFFAOYSA-N
XLogP2.58
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-bromo-5-nitro-2-[[(2S)-piperidin-2-yl]methoxy]pyridine
CID 177197280
3-nitro-4-(piperidin-2-ylmethoxy)pyridine
CID 62349163
6-methyl-3-nitro-2-(pyrrolidin-2-ylmethoxy)pyridine
CID 81137313
6-methoxy-3-nitro-2-(piperidin-2-ylmethoxy)pyridine
CID 115323416
3-bromo-4-methyl-5-nitro-2-[(3S)-piperidin-3-yl]oxypyridine
CID 113420700
3-bromo-4-methyl-5-nitro-2-piperidin-3-yloxypyridine
CID 104508427
3-bromo-4-methyl-5-nitro-2-pyrrolidin-3-yloxypyridine
CID 104508420
6-bromo-3-nitro-4-(pyrrolidin-2-ylmethoxy)quinoline
CID 62348341
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxy]propan-1-amine
CID 104508424
2-[(2-bromo-4-nitrophenoxy)methyl]piperidine
CID 62348467
(2S)-2-[(2-bromo-4-nitrophenoxy)methyl]piperidine
CID 177197250
2-[(5-chloro-2-methyl-4-nitrophenoxy)methyl]pyrrolidine
CID 113334615

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-5-nitro-2-(piperidin-2-ylmethoxy)pyridine?
The IUPAC name of 3-bromo-4-methyl-5-nitro-2-(piperidin-2-ylmethoxy)pyridine (CID 104508429) is 3-bromo-4-methyl-5-nitro-2-(piperidin-2-ylmethoxy)pyridine.
What is the SMILES notation for 3-bromo-4-methyl-5-nitro-2-(piperidin-2-ylmethoxy)pyridine?
The canonical SMILES for 3-bromo-4-methyl-5-nitro-2-(piperidin-2-ylmethoxy)pyridine is Cc1c([N+](=O)[O-])cnc(OCC2CCCCN2)c1Br.
What is the InChIKey of 3-bromo-4-methyl-5-nitro-2-(piperidin-2-ylmethoxy)pyridine?
The InChIKey is VTRSLMYVPNTKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O3/c1-8-10(16(17)18)6-15-12(11(8)13)19-7-9-4-2-3-5-14-9/h6,9,14H,2-5,7H2,1H3.
What are the key properties of 3-bromo-4-methyl-5-nitro-2-(piperidin-2-ylmethoxy)pyridine?
3-bromo-4-methyl-5-nitro-2-(piperidin-2-ylmethoxy)pyridine has a molecular weight of 330.18 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-5-nitro-2-(piperidin-2-ylmethoxy)pyridine is sourced from PubChem (CID 104508429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).