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

C12H16BrN3O3 — CID 165373797

IUPAC5-bromo-2-[(1-methylpiperidin-3-yl)methoxy]-3-nitropyridine
SMILESCN1CCCC(COc2ncc(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H16BrN3O3/c1-15-4-2-3-9(7-15)8-19-12-11(16(17)18)5-10(13)6-14-12/h5-6,9H,2-4,7-8H2,1H3
InChIKeyBSUXTOXZOJMHCZ-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.47
Rot. Bonds4

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

5-bromo-2-[(1-methylpiperidin-3-yl)methoxy]-3-nitropyridine (PubChem CID 165373797) has the molecular formula C12H16BrN3O3 and a molecular weight of 330.18 g/mol. Its IUPAC name is 5-bromo-2-[(1-methylpiperidin-3-yl)methoxy]-3-nitropyridine.

Molecular Properties

Compound Name5-bromo-2-[(1-methylpiperidin-3-yl)methoxy]-3-nitropyridine
PubChem CID165373797
Molecular FormulaC12H16BrN3O3
Molecular Weight330.18 g/mol
Exact Mass329.04
IUPAC Name5-bromo-2-[(1-methylpiperidin-3-yl)methoxy]-3-nitropyridine
SMILESCN1CCCC(COc2ncc(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H16BrN3O3/c1-15-4-2-3-9(7-15)8-19-12-11(16(17)18)5-10(13)6-14-12/h5-6,9H,2-4,7-8H2,1H3
InChIKeyBSUXTOXZOJMHCZ-UHFFFAOYSA-N
XLogP2.47
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.47
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(1-methylpiperidin-3-yl)methoxy]-3-nitropyridine?
The IUPAC name of 5-bromo-2-[(1-methylpiperidin-3-yl)methoxy]-3-nitropyridine (CID 165373797) is 5-bromo-2-[(1-methylpiperidin-3-yl)methoxy]-3-nitropyridine.
What is the SMILES notation for 5-bromo-2-[(1-methylpiperidin-3-yl)methoxy]-3-nitropyridine?
The canonical SMILES for 5-bromo-2-[(1-methylpiperidin-3-yl)methoxy]-3-nitropyridine is CN1CCCC(COc2ncc(Br)cc2[N+](=O)[O-])C1.
What is the InChIKey of 5-bromo-2-[(1-methylpiperidin-3-yl)methoxy]-3-nitropyridine?
The InChIKey is BSUXTOXZOJMHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O3/c1-15-4-2-3-9(7-15)8-19-12-11(16(17)18)5-10(13)6-14-12/h5-6,9H,2-4,7-8H2,1H3.
What are the key properties of 5-bromo-2-[(1-methylpiperidin-3-yl)methoxy]-3-nitropyridine?
5-bromo-2-[(1-methylpiperidin-3-yl)methoxy]-3-nitropyridine has a molecular weight of 330.18 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(1-methylpiperidin-3-yl)methoxy]-3-nitropyridine is sourced from PubChem (CID 165373797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).