5-(5-bromo-3-nitro-2-pyridinyl)-5-azaspiro[2.4]heptane

C11H12BrN3O2 — CID 167947252

IUPAC5-(5-bromo-3-nitro-2-pyridinyl)-5-azaspiro[2.4]heptane
SMILESO=[N+]([O-])c1cc(Br)cnc1N1CCC2(CC2)C1
InChIInChI=1S/C11H12BrN3O2/c12-8-5-9(15(16)17)10(13-6-8)14-4-3-11(7-14)1-2-11/h5-6H,1-4,7H2
InChIKeyVSWYGAIZZRCBOB-UHFFFAOYSA-N
MW298.14 g/mol
LogP2.74
Rot. Bonds2

About 5-(5-bromo-3-nitro-2-pyridinyl)-5-azaspiro[2.4]heptane

5-(5-bromo-3-nitro-2-pyridinyl)-5-azaspiro[2.4]heptane (PubChem CID 167947252) has the molecular formula C11H12BrN3O2 and a molecular weight of 298.14 g/mol. Its IUPAC name is 5-(5-bromo-3-nitro-2-pyridinyl)-5-azaspiro[2.4]heptane.

Molecular Properties

Compound Name5-(5-bromo-3-nitro-2-pyridinyl)-5-azaspiro[2.4]heptane
PubChem CID167947252
Molecular FormulaC11H12BrN3O2
Molecular Weight298.14 g/mol
Exact Mass297.01
IUPAC Name5-(5-bromo-3-nitro-2-pyridinyl)-5-azaspiro[2.4]heptane
SMILESO=[N+]([O-])c1cc(Br)cnc1N1CCC2(CC2)C1
InChIInChI=1S/C11H12BrN3O2/c12-8-5-9(15(16)17)10(13-6-8)14-4-3-11(7-14)1-2-11/h5-6H,1-4,7H2
InChIKeyVSWYGAIZZRCBOB-UHFFFAOYSA-N
XLogP2.74
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 52.74
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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Related Compounds

1-(5-bromo-3-nitro-2-pyridinyl)-N,4-dimethylpiperidin-4-amine
CID 115305468
1-(5-bromo-3-nitro-2-pyridinyl)-3,3-dimethylpiperazine
CID 82994314
1-(5-bromo-3-nitro-2-pyridinyl)-4-(4-chlorophenyl)piperidin-4-ol
CID 166335630
methyl (3S)-1-(5-bromo-3-nitro-2-pyridinyl)-3-fluoropyrrolidine-3-carboxylate
CID 97321251
5-bromo-2-(4-ethylpiperidin-1-yl)-3-nitropyridine
CID 61421763
1-(5-bromo-3-nitro-2-pyridinyl)piperidin-3-amine
CID 61297983
5-bromo-2-(4-methoxypiperidin-1-yl)-3-nitropyridine
CID 61375860
5-bromo-2-(4-tert-butylpiperidin-1-yl)-3-nitropyridine
CID 62085266
3-(5-bromo-3-nitro-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane
CID 66369355
1-(5-bromo-3-nitro-2-pyridinyl)-N-methylpyrrolidin-3-amine
CID 113282049
1-(5-bromo-3-nitro-2-pyridinyl)-N-methylpiperidin-3-amine
CID 62545848
1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidine-3-carboxamide
CID 103768234

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-3-nitro-2-pyridinyl)-5-azaspiro[2.4]heptane?
The IUPAC name of 5-(5-bromo-3-nitro-2-pyridinyl)-5-azaspiro[2.4]heptane (CID 167947252) is 5-(5-bromo-3-nitro-2-pyridinyl)-5-azaspiro[2.4]heptane.
What is the SMILES notation for 5-(5-bromo-3-nitro-2-pyridinyl)-5-azaspiro[2.4]heptane?
The canonical SMILES for 5-(5-bromo-3-nitro-2-pyridinyl)-5-azaspiro[2.4]heptane is O=[N+]([O-])c1cc(Br)cnc1N1CCC2(CC2)C1.
What is the InChIKey of 5-(5-bromo-3-nitro-2-pyridinyl)-5-azaspiro[2.4]heptane?
The InChIKey is VSWYGAIZZRCBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O2/c12-8-5-9(15(16)17)10(13-6-8)14-4-3-11(7-14)1-2-11/h5-6H,1-4,7H2.
What are the key properties of 5-(5-bromo-3-nitro-2-pyridinyl)-5-azaspiro[2.4]heptane?
5-(5-bromo-3-nitro-2-pyridinyl)-5-azaspiro[2.4]heptane has a molecular weight of 298.14 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-3-nitro-2-pyridinyl)-5-azaspiro[2.4]heptane is sourced from PubChem (CID 167947252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).