1-(3-bromo-5-nitro-2-pyridinyl)-5-methylpiperidin-3-amine

C11H15BrN4O2 — CID 79994412

IUPAC1-(3-bromo-5-nitro-2-pyridinyl)-5-methylpiperidin-3-amine
SMILESCC1CC(N)CN(c2ncc([N+](=O)[O-])cc2Br)C1
InChIInChI=1S/C11H15BrN4O2/c1-7-2-8(13)6-15(5-7)11-10(12)3-9(4-14-11)16(17)18/h3-4,7-8H,2,5-6,13H2,1H3
InChIKeyVWAJKMYUPJLLCR-UHFFFAOYSA-N
MW315.17 g/mol
LogP1.93
Rot. Bonds2

About 1-(3-bromo-5-nitro-2-pyridinyl)-5-methylpiperidin-3-amine

1-(3-bromo-5-nitro-2-pyridinyl)-5-methylpiperidin-3-amine (PubChem CID 79994412) has the molecular formula C11H15BrN4O2 and a molecular weight of 315.17 g/mol. Its IUPAC name is 1-(3-bromo-5-nitro-2-pyridinyl)-5-methylpiperidin-3-amine.

Molecular Properties

Compound Name1-(3-bromo-5-nitro-2-pyridinyl)-5-methylpiperidin-3-amine
PubChem CID79994412
Molecular FormulaC11H15BrN4O2
Molecular Weight315.17 g/mol
Exact Mass314.04
IUPAC Name1-(3-bromo-5-nitro-2-pyridinyl)-5-methylpiperidin-3-amine
SMILESCC1CC(N)CN(c2ncc([N+](=O)[O-])cc2Br)C1
InChIInChI=1S/C11H15BrN4O2/c1-7-2-8(13)6-15(5-7)11-10(12)3-9(4-14-11)16(17)18/h3-4,7-8H,2,5-6,13H2,1H3
InChIKeyVWAJKMYUPJLLCR-UHFFFAOYSA-N
XLogP1.93
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 51.93
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-nitro-2-pyridinyl)-5-methylpiperidin-3-amine?
The IUPAC name of 1-(3-bromo-5-nitro-2-pyridinyl)-5-methylpiperidin-3-amine (CID 79994412) is 1-(3-bromo-5-nitro-2-pyridinyl)-5-methylpiperidin-3-amine.
What is the SMILES notation for 1-(3-bromo-5-nitro-2-pyridinyl)-5-methylpiperidin-3-amine?
The canonical SMILES for 1-(3-bromo-5-nitro-2-pyridinyl)-5-methylpiperidin-3-amine is CC1CC(N)CN(c2ncc([N+](=O)[O-])cc2Br)C1.
What is the InChIKey of 1-(3-bromo-5-nitro-2-pyridinyl)-5-methylpiperidin-3-amine?
The InChIKey is VWAJKMYUPJLLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN4O2/c1-7-2-8(13)6-15(5-7)11-10(12)3-9(4-14-11)16(17)18/h3-4,7-8H,2,5-6,13H2,1H3.
What are the key properties of 1-(3-bromo-5-nitro-2-pyridinyl)-5-methylpiperidin-3-amine?
1-(3-bromo-5-nitro-2-pyridinyl)-5-methylpiperidin-3-amine has a molecular weight of 315.17 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-nitro-2-pyridinyl)-5-methylpiperidin-3-amine is sourced from PubChem (CID 79994412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).