1-(3-bromo-5-nitro-2-pyridinyl)-3,5-dimethylpiperazine

C11H15BrN4O2 — CID 79535406

IUPAC1-(3-bromo-5-nitro-2-pyridinyl)-3,5-dimethylpiperazine
SMILESCC1CN(c2ncc([N+](=O)[O-])cc2Br)CC(C)N1
InChIInChI=1S/C11H15BrN4O2/c1-7-5-15(6-8(2)14-7)11-10(12)3-9(4-13-11)16(17)18/h3-4,7-8,14H,5-6H2,1-2H3
InChIKeyQWNMMIFBKOMIMU-UHFFFAOYSA-N
MW315.17 g/mol
LogP1.94
Rot. Bonds2

About 1-(3-bromo-5-nitro-2-pyridinyl)-3,5-dimethylpiperazine

1-(3-bromo-5-nitro-2-pyridinyl)-3,5-dimethylpiperazine (PubChem CID 79535406) 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)-3,5-dimethylpiperazine.

Molecular Properties

Compound Name1-(3-bromo-5-nitro-2-pyridinyl)-3,5-dimethylpiperazine
PubChem CID79535406
Molecular FormulaC11H15BrN4O2
Molecular Weight315.17 g/mol
Exact Mass314.04
IUPAC Name1-(3-bromo-5-nitro-2-pyridinyl)-3,5-dimethylpiperazine
SMILESCC1CN(c2ncc([N+](=O)[O-])cc2Br)CC(C)N1
InChIInChI=1S/C11H15BrN4O2/c1-7-5-15(6-8(2)14-7)11-10(12)3-9(4-13-11)16(17)18/h3-4,7-8,14H,5-6H2,1-2H3
InChIKeyQWNMMIFBKOMIMU-UHFFFAOYSA-N
XLogP1.94
TPSA71.30 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 ≤ 51.94
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)-3,5-dimethylpiperazine?
The IUPAC name of 1-(3-bromo-5-nitro-2-pyridinyl)-3,5-dimethylpiperazine (CID 79535406) is 1-(3-bromo-5-nitro-2-pyridinyl)-3,5-dimethylpiperazine.
What is the SMILES notation for 1-(3-bromo-5-nitro-2-pyridinyl)-3,5-dimethylpiperazine?
The canonical SMILES for 1-(3-bromo-5-nitro-2-pyridinyl)-3,5-dimethylpiperazine is CC1CN(c2ncc([N+](=O)[O-])cc2Br)CC(C)N1.
What is the InChIKey of 1-(3-bromo-5-nitro-2-pyridinyl)-3,5-dimethylpiperazine?
The InChIKey is QWNMMIFBKOMIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN4O2/c1-7-5-15(6-8(2)14-7)11-10(12)3-9(4-13-11)16(17)18/h3-4,7-8,14H,5-6H2,1-2H3.
What are the key properties of 1-(3-bromo-5-nitro-2-pyridinyl)-3,5-dimethylpiperazine?
1-(3-bromo-5-nitro-2-pyridinyl)-3,5-dimethylpiperazine has a molecular weight of 315.17 g/mol, XLogP of 1.94, 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)-3,5-dimethylpiperazine is sourced from PubChem (CID 79535406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).