3-bromo-4-methyl-5-nitro-2-[(3S)-piperidin-3-yl]oxypyridine

C11H14BrN3O3 — CID 113420700

IUPAC3-bromo-4-methyl-5-nitro-2-[(3S)-piperidin-3-yl]oxypyridine
SMILESCc1c([N+](=O)[O-])cnc(O[C@H]2CCCNC2)c1Br
InChIInChI=1S/C11H14BrN3O3/c1-7-9(15(16)17)6-14-11(10(7)12)18-8-3-2-4-13-5-8/h6,8,13H,2-5H2,1H3/t8-/m0/s1
InChIKeyIKSFMAYKJNYICL-QMMMGPOBSA-N
MW316.16 g/mol
LogP2.19
Rot. Bonds3

About 3-bromo-4-methyl-5-nitro-2-[(3S)-piperidin-3-yl]oxypyridine

3-bromo-4-methyl-5-nitro-2-[(3S)-piperidin-3-yl]oxypyridine (PubChem CID 113420700) has the molecular formula C11H14BrN3O3 and a molecular weight of 316.16 g/mol. Its IUPAC name is 3-bromo-4-methyl-5-nitro-2-[(3S)-piperidin-3-yl]oxypyridine.

Molecular Properties

Compound Name3-bromo-4-methyl-5-nitro-2-[(3S)-piperidin-3-yl]oxypyridine
PubChem CID113420700
Molecular FormulaC11H14BrN3O3
Molecular Weight316.16 g/mol
Exact Mass315.02
IUPAC Name3-bromo-4-methyl-5-nitro-2-[(3S)-piperidin-3-yl]oxypyridine
SMILESCc1c([N+](=O)[O-])cnc(O[C@H]2CCCNC2)c1Br
InChIInChI=1S/C11H14BrN3O3/c1-7-9(15(16)17)6-14-11(10(7)12)18-8-3-2-4-13-5-8/h6,8,13H,2-5H2,1H3/t8-/m0/s1
InChIKeyIKSFMAYKJNYICL-QMMMGPOBSA-N
XLogP2.19
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.16
LogP ≤ 52.19
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'}

Analyze 3-bromo-4-methyl-5-nitro-2-[(3S)-piperidin-3-yl]oxypyridine 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

3-bromo-4-methyl-5-nitro-2-piperidin-3-yloxypyridine
CID 104508427
3-bromo-4-methyl-5-nitro-2-pyrrolidin-3-yloxypyridine
CID 104508420
3-bromo-5-nitro-2-[(3S)-piperidin-3-yl]oxypyridine
CID 79523632
3-chloro-5-nitro-2-piperidin-3-yloxypyridine
CID 114046940
3-bromo-4-methyl-5-nitro-2-(piperidin-2-ylmethoxy)pyridine
CID 104508429
3-bromo-N-ethyl-4-methyl-5-nitro-N-piperidin-3-ylpyridin-2-amine
CID 104508226
6-methoxy-3-nitro-2-piperidin-3-yloxypyridine
CID 115323414
(3S)-3-(5-chloro-2-methyl-4-nitrophenoxy)piperidine
CID 115556289
5-nitro-4-[(3S)-piperidin-3-yl]oxy-2-(trifluoromethyl)pyridine
CID 106750141
5-nitro-2-[(3S)-piperidin-3-yl]oxy-1,3-thiazole
CID 102771875
5-bromo-3-methoxy-2-piperidin-3-yloxypyrazine
CID 131278584
5-methyl-3-nitro-2-(piperidin-3-ylmethoxy)pyridine
CID 66277883

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-5-nitro-2-[(3S)-piperidin-3-yl]oxypyridine?
The IUPAC name of 3-bromo-4-methyl-5-nitro-2-[(3S)-piperidin-3-yl]oxypyridine (CID 113420700) is 3-bromo-4-methyl-5-nitro-2-[(3S)-piperidin-3-yl]oxypyridine.
What is the SMILES notation for 3-bromo-4-methyl-5-nitro-2-[(3S)-piperidin-3-yl]oxypyridine?
The canonical SMILES for 3-bromo-4-methyl-5-nitro-2-[(3S)-piperidin-3-yl]oxypyridine is Cc1c([N+](=O)[O-])cnc(O[C@H]2CCCNC2)c1Br.
What is the InChIKey of 3-bromo-4-methyl-5-nitro-2-[(3S)-piperidin-3-yl]oxypyridine?
The InChIKey is IKSFMAYKJNYICL-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14BrN3O3/c1-7-9(15(16)17)6-14-11(10(7)12)18-8-3-2-4-13-5-8/h6,8,13H,2-5H2,1H3/t8-/m0/s1.
What are the key properties of 3-bromo-4-methyl-5-nitro-2-[(3S)-piperidin-3-yl]oxypyridine?
3-bromo-4-methyl-5-nitro-2-[(3S)-piperidin-3-yl]oxypyridine has a molecular weight of 316.16 g/mol, XLogP of 2.19, 3 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-[(3S)-piperidin-3-yl]oxypyridine is sourced from PubChem (CID 113420700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).