5-bromo-2-(4-tert-butylpiperidin-1-yl)-3-nitropyridine

C14H20BrN3O2 — CID 62085266

IUPAC5-bromo-2-(4-tert-butylpiperidin-1-yl)-3-nitropyridine
SMILESCC(C)(C)C1CCN(c2ncc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H20BrN3O2/c1-14(2,3)10-4-6-17(7-5-10)13-12(18(19)20)8-11(15)9-16-13/h8-10H,4-7H2,1-3H3
InChIKeyIENSEBXVAATXFB-UHFFFAOYSA-N
MW342.24 g/mol
LogP4.01
Rot. Bonds2

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

5-bromo-2-(4-tert-butylpiperidin-1-yl)-3-nitropyridine (PubChem CID 62085266) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is 5-bromo-2-(4-tert-butylpiperidin-1-yl)-3-nitropyridine.

Molecular Properties

Compound Name5-bromo-2-(4-tert-butylpiperidin-1-yl)-3-nitropyridine
PubChem CID62085266
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC Name5-bromo-2-(4-tert-butylpiperidin-1-yl)-3-nitropyridine
SMILESCC(C)(C)C1CCN(c2ncc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H20BrN3O2/c1-14(2,3)10-4-6-17(7-5-10)13-12(18(19)20)8-11(15)9-16-13/h8-10H,4-7H2,1-3H3
InChIKeyIENSEBXVAATXFB-UHFFFAOYSA-N
XLogP4.01
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 54.01
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-tert-butylpiperidin-1-yl)-3-nitropyridine?
The IUPAC name of 5-bromo-2-(4-tert-butylpiperidin-1-yl)-3-nitropyridine (CID 62085266) is 5-bromo-2-(4-tert-butylpiperidin-1-yl)-3-nitropyridine.
What is the SMILES notation for 5-bromo-2-(4-tert-butylpiperidin-1-yl)-3-nitropyridine?
The canonical SMILES for 5-bromo-2-(4-tert-butylpiperidin-1-yl)-3-nitropyridine is CC(C)(C)C1CCN(c2ncc(Br)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 5-bromo-2-(4-tert-butylpiperidin-1-yl)-3-nitropyridine?
The InChIKey is IENSEBXVAATXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c1-14(2,3)10-4-6-17(7-5-10)13-12(18(19)20)8-11(15)9-16-13/h8-10H,4-7H2,1-3H3.
What are the key properties of 5-bromo-2-(4-tert-butylpiperidin-1-yl)-3-nitropyridine?
5-bromo-2-(4-tert-butylpiperidin-1-yl)-3-nitropyridine has a molecular weight of 342.24 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-tert-butylpiperidin-1-yl)-3-nitropyridine is sourced from PubChem (CID 62085266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).