azanide;5-bromo-2-nitropyridine;2-(6-nitro-3-pyridinyl)ethanamine

C12H14BrN6O4- — CID 157136653

IUPACazanide;5-bromo-2-nitropyridine;2-(6-nitro-3-pyridinyl)ethanamine
SMILESNCCc1ccc([N+](=O)[O-])nc1.O=[N+]([O-])c1ccc(Br)cn1.[NH2-]
InChIInChI=1S/C7H9N3O2.C5H3BrN2O2.H2N/c8-4-3-6-1-2-7(9-5-6)10(11)12;6-4-1-2-5(7-3-4)8(9)10;/h1-2,5H,3-4,8H2;1-3H;1H2/q;;-1
InChIKeyOPOWSKDBTJQFCR-UHFFFAOYSA-N
MW386.19 g/mol
LogP2.96
Rot. Bonds4

About azanide;5-bromo-2-nitropyridine;2-(6-nitro-3-pyridinyl)ethanamine

azanide;5-bromo-2-nitropyridine;2-(6-nitro-3-pyridinyl)ethanamine (PubChem CID 157136653) has the molecular formula C12H14BrN6O4- and a molecular weight of 386.19 g/mol. Its IUPAC name is azanide;5-bromo-2-nitropyridine;2-(6-nitro-3-pyridinyl)ethanamine.

Molecular Properties

Compound Nameazanide;5-bromo-2-nitropyridine;2-(6-nitro-3-pyridinyl)ethanamine
PubChem CID157136653
Molecular FormulaC12H14BrN6O4-
Molecular Weight386.19 g/mol
Exact Mass385.03
IUPAC Nameazanide;5-bromo-2-nitropyridine;2-(6-nitro-3-pyridinyl)ethanamine
SMILESNCCc1ccc([N+](=O)[O-])nc1.O=[N+]([O-])c1ccc(Br)cn1.[NH2-]
InChIInChI=1S/C7H9N3O2.C5H3BrN2O2.H2N/c8-4-3-6-1-2-7(9-5-6)10(11)12;6-4-1-2-5(7-3-4)8(9)10;/h1-2,5H,3-4,8H2;1-3H;1H2/q;;-1
InChIKeyOPOWSKDBTJQFCR-UHFFFAOYSA-N
XLogP2.96
TPSA171.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.19
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 azanide;5-bromo-2-nitropyridine;2-(6-nitro-3-pyridinyl)ethanamine?
The IUPAC name of azanide;5-bromo-2-nitropyridine;2-(6-nitro-3-pyridinyl)ethanamine (CID 157136653) is azanide;5-bromo-2-nitropyridine;2-(6-nitro-3-pyridinyl)ethanamine.
What is the SMILES notation for azanide;5-bromo-2-nitropyridine;2-(6-nitro-3-pyridinyl)ethanamine?
The canonical SMILES for azanide;5-bromo-2-nitropyridine;2-(6-nitro-3-pyridinyl)ethanamine is NCCc1ccc([N+](=O)[O-])nc1.O=[N+]([O-])c1ccc(Br)cn1.[NH2-].
What is the InChIKey of azanide;5-bromo-2-nitropyridine;2-(6-nitro-3-pyridinyl)ethanamine?
The InChIKey is OPOWSKDBTJQFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2.C5H3BrN2O2.H2N/c8-4-3-6-1-2-7(9-5-6)10(11)12;6-4-1-2-5(7-3-4)8(9)10;/h1-2,5H,3-4,8H2;1-3H;1H2/q;;-1.
What are the key properties of azanide;5-bromo-2-nitropyridine;2-(6-nitro-3-pyridinyl)ethanamine?
azanide;5-bromo-2-nitropyridine;2-(6-nitro-3-pyridinyl)ethanamine has a molecular weight of 386.19 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azanide;5-bromo-2-nitropyridine;2-(6-nitro-3-pyridinyl)ethanamine is sourced from PubChem (CID 157136653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).