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

C11H15BrN4O2 — CID 82994314

IUPAC1-(5-bromo-3-nitro-2-pyridinyl)-3,3-dimethylpiperazine
SMILESCC1(C)CN(c2ncc(Br)cc2[N+](=O)[O-])CCN1
InChIInChI=1S/C11H15BrN4O2/c1-11(2)7-15(4-3-14-11)10-9(16(17)18)5-8(12)6-13-10/h5-6,14H,3-4,7H2,1-2H3
InChIKeyNGGCVCCZAJLLSC-UHFFFAOYSA-N
MW315.17 g/mol
LogP1.94
Rot. Bonds2

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

1-(5-bromo-3-nitro-2-pyridinyl)-3,3-dimethylpiperazine (PubChem CID 82994314) has the molecular formula C11H15BrN4O2 and a molecular weight of 315.17 g/mol. Its IUPAC name is 1-(5-bromo-3-nitro-2-pyridinyl)-3,3-dimethylpiperazine.

Molecular Properties

Compound Name1-(5-bromo-3-nitro-2-pyridinyl)-3,3-dimethylpiperazine
PubChem CID82994314
Molecular FormulaC11H15BrN4O2
Molecular Weight315.17 g/mol
Exact Mass314.04
IUPAC Name1-(5-bromo-3-nitro-2-pyridinyl)-3,3-dimethylpiperazine
SMILESCC1(C)CN(c2ncc(Br)cc2[N+](=O)[O-])CCN1
InChIInChI=1S/C11H15BrN4O2/c1-11(2)7-15(4-3-14-11)10-9(16(17)18)5-8(12)6-13-10/h5-6,14H,3-4,7H2,1-2H3
InChIKeyNGGCVCCZAJLLSC-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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Related Compounds

5-(5-bromo-3-nitro-2-pyridinyl)-5-azaspiro[2.4]heptane
CID 167947252
1-(5-bromo-3-nitro-2-pyridinyl)-N,4-dimethylpiperidin-4-amine
CID 115305468
methyl (3S)-1-(5-bromo-3-nitro-2-pyridinyl)-3-fluoropyrrolidine-3-carboxylate
CID 97321251
5-bromo-2-(4-methoxypiperidin-1-yl)-3-nitropyridine
CID 61375860
1-(5-bromo-3-nitro-2-pyridinyl)piperidin-3-amine
CID 61297983
5-bromo-2-(4-ethylpiperidin-1-yl)-3-nitropyridine
CID 61421763
5-bromo-2-(4-tert-butylpiperidin-1-yl)-3-nitropyridine
CID 62085266
1-(5-bromo-3-nitro-2-pyridinyl)-N-methylpyrrolidin-3-amine
CID 113282049
3,3-dimethyl-1-(6-nitro-3-pyridinyl)piperazine
CID 82994580
1-(5-bromo-3-nitro-2-pyridinyl)-N-methylpiperidin-3-amine
CID 62545848
3,3-dimethyl-1-(6-methyl-5-nitro-2-pyridinyl)piperazine
CID 82994052
3-(5-bromo-3-nitro-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane
CID 66369355

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-nitro-2-pyridinyl)-3,3-dimethylpiperazine?
The IUPAC name of 1-(5-bromo-3-nitro-2-pyridinyl)-3,3-dimethylpiperazine (CID 82994314) is 1-(5-bromo-3-nitro-2-pyridinyl)-3,3-dimethylpiperazine.
What is the SMILES notation for 1-(5-bromo-3-nitro-2-pyridinyl)-3,3-dimethylpiperazine?
The canonical SMILES for 1-(5-bromo-3-nitro-2-pyridinyl)-3,3-dimethylpiperazine is CC1(C)CN(c2ncc(Br)cc2[N+](=O)[O-])CCN1.
What is the InChIKey of 1-(5-bromo-3-nitro-2-pyridinyl)-3,3-dimethylpiperazine?
The InChIKey is NGGCVCCZAJLLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN4O2/c1-11(2)7-15(4-3-14-11)10-9(16(17)18)5-8(12)6-13-10/h5-6,14H,3-4,7H2,1-2H3.
What are the key properties of 1-(5-bromo-3-nitro-2-pyridinyl)-3,3-dimethylpiperazine?
1-(5-bromo-3-nitro-2-pyridinyl)-3,3-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-(5-bromo-3-nitro-2-pyridinyl)-3,3-dimethylpiperazine is sourced from PubChem (CID 82994314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).