5-bromo-2-(4-ethylpiperidin-1-yl)-3-nitropyridine

C12H16BrN3O2 — CID 61421763

IUPAC5-bromo-2-(4-ethylpiperidin-1-yl)-3-nitropyridine
SMILESCCC1CCN(c2ncc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H16BrN3O2/c1-2-9-3-5-15(6-4-9)12-11(16(17)18)7-10(13)8-14-12/h7-9H,2-6H2,1H3
InChIKeyAEWSYVONQDVZFM-UHFFFAOYSA-N
MW314.18 g/mol
LogP3.38
Rot. Bonds3

About 5-bromo-2-(4-ethylpiperidin-1-yl)-3-nitropyridine

5-bromo-2-(4-ethylpiperidin-1-yl)-3-nitropyridine (PubChem CID 61421763) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is 5-bromo-2-(4-ethylpiperidin-1-yl)-3-nitropyridine.

Molecular Properties

Compound Name5-bromo-2-(4-ethylpiperidin-1-yl)-3-nitropyridine
PubChem CID61421763
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Name5-bromo-2-(4-ethylpiperidin-1-yl)-3-nitropyridine
SMILESCCC1CCN(c2ncc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H16BrN3O2/c1-2-9-3-5-15(6-4-9)12-11(16(17)18)7-10(13)8-14-12/h7-9H,2-6H2,1H3
InChIKeyAEWSYVONQDVZFM-UHFFFAOYSA-N
XLogP3.38
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 53.38
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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-ethylpiperidin-1-yl)-3-nitropyridine?
The IUPAC name of 5-bromo-2-(4-ethylpiperidin-1-yl)-3-nitropyridine (CID 61421763) is 5-bromo-2-(4-ethylpiperidin-1-yl)-3-nitropyridine.
What is the SMILES notation for 5-bromo-2-(4-ethylpiperidin-1-yl)-3-nitropyridine?
The canonical SMILES for 5-bromo-2-(4-ethylpiperidin-1-yl)-3-nitropyridine is CCC1CCN(c2ncc(Br)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 5-bromo-2-(4-ethylpiperidin-1-yl)-3-nitropyridine?
The InChIKey is AEWSYVONQDVZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c1-2-9-3-5-15(6-4-9)12-11(16(17)18)7-10(13)8-14-12/h7-9H,2-6H2,1H3.
What are the key properties of 5-bromo-2-(4-ethylpiperidin-1-yl)-3-nitropyridine?
5-bromo-2-(4-ethylpiperidin-1-yl)-3-nitropyridine has a molecular weight of 314.18 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-ethylpiperidin-1-yl)-3-nitropyridine is sourced from PubChem (CID 61421763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).