5-bromo-3-[(2S)-2-methylpiperidin-1-yl]-2-nitropyridine

C11H14BrN3O2 — CID 166564417

IUPAC5-bromo-3-[(2S)-2-methylpiperidin-1-yl]-2-nitropyridine
SMILESC[C@H]1CCCCN1c1cc(Br)cnc1[N+](=O)[O-]
InChIInChI=1S/C11H14BrN3O2/c1-8-4-2-3-5-14(8)10-6-9(12)7-13-11(10)15(16)17/h6-8H,2-5H2,1H3/t8-/m0/s1
InChIKeyKXPLFLVHRGJUCC-QMMMGPOBSA-N
MW300.16 g/mol
LogP3.13
Rot. Bonds2

About 5-bromo-3-[(2S)-2-methylpiperidin-1-yl]-2-nitropyridine

5-bromo-3-[(2S)-2-methylpiperidin-1-yl]-2-nitropyridine (PubChem CID 166564417) has the molecular formula C11H14BrN3O2 and a molecular weight of 300.16 g/mol. Its IUPAC name is 5-bromo-3-[(2S)-2-methylpiperidin-1-yl]-2-nitropyridine.

Molecular Properties

Compound Name5-bromo-3-[(2S)-2-methylpiperidin-1-yl]-2-nitropyridine
PubChem CID166564417
Molecular FormulaC11H14BrN3O2
Molecular Weight300.16 g/mol
Exact Mass299.03
IUPAC Name5-bromo-3-[(2S)-2-methylpiperidin-1-yl]-2-nitropyridine
SMILESC[C@H]1CCCCN1c1cc(Br)cnc1[N+](=O)[O-]
InChIInChI=1S/C11H14BrN3O2/c1-8-4-2-3-5-14(8)10-6-9(12)7-13-11(10)15(16)17/h6-8H,2-5H2,1H3/t8-/m0/s1
InChIKeyKXPLFLVHRGJUCC-QMMMGPOBSA-N
XLogP3.13
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.16
LogP ≤ 53.13
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

3-bromo-8-(2-methylazepan-1-yl)quinolin-5-amine
CID 106949404
4-(2-methylpiperidin-1-yl)-7-nitroquinolin-8-ol
CID 167216788
(2R)-2-methyl-1-[4-nitro-2-(1,2,4-triazol-4-yl)phenyl]piperidine
CID 95362194
4-bromo-2-(2-methylpiperidin-1-yl)benzaldehyde
CID 43364627
[5-bromo-2-(2-methylpiperidin-1-yl)-3-pyridinyl]methanamine
CID 62299979
5-(5-bromo-2-nitro-3-pyridinyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
CID 178001866
6-(2-methylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 81437895
4-methyl-5-[(2R)-2-methylpiperidin-1-yl]-2-nitroaniline
CID 99968922
1-(2-bromo-6-methyl-4-nitrophenyl)-2-methylpiperidine
CID 50880046
1-[4-bromo-2-(2-methylazepan-1-yl)phenyl]ethanone
CID 82967461
1-(2-bromo-6-ethyl-4-nitrophenyl)-2-methylpiperidine
CID 91681102
4-[(2R)-2-methylpiperidin-1-yl]-5,7-dinitro-2,1,3-benzoxadiazole
CID 7427324

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(2S)-2-methylpiperidin-1-yl]-2-nitropyridine?
The IUPAC name of 5-bromo-3-[(2S)-2-methylpiperidin-1-yl]-2-nitropyridine (CID 166564417) is 5-bromo-3-[(2S)-2-methylpiperidin-1-yl]-2-nitropyridine.
What is the SMILES notation for 5-bromo-3-[(2S)-2-methylpiperidin-1-yl]-2-nitropyridine?
The canonical SMILES for 5-bromo-3-[(2S)-2-methylpiperidin-1-yl]-2-nitropyridine is C[C@H]1CCCCN1c1cc(Br)cnc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-3-[(2S)-2-methylpiperidin-1-yl]-2-nitropyridine?
The InChIKey is KXPLFLVHRGJUCC-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14BrN3O2/c1-8-4-2-3-5-14(8)10-6-9(12)7-13-11(10)15(16)17/h6-8H,2-5H2,1H3/t8-/m0/s1.
What are the key properties of 5-bromo-3-[(2S)-2-methylpiperidin-1-yl]-2-nitropyridine?
5-bromo-3-[(2S)-2-methylpiperidin-1-yl]-2-nitropyridine has a molecular weight of 300.16 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(2S)-2-methylpiperidin-1-yl]-2-nitropyridine is sourced from PubChem (CID 166564417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).