6-bromo-1-methoxy-4-nitropyridin-1-ium-3-amine

C6H7BrN3O3+ — CID 168882407

IUPAC6-bromo-1-methoxy-4-nitropyridin-1-ium-3-amine
SMILESCO[n+]1cc(N)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C6H7BrN3O3/c1-13-9-3-4(8)5(10(11)12)2-6(9)7/h2-3H,8H2,1H3/q+1
InChIKeyNYCXNGTTZOHTAX-UHFFFAOYSA-N
MW249.04 g/mol
LogP0.29
Rot. Bonds2

About 6-bromo-1-methoxy-4-nitropyridin-1-ium-3-amine

6-bromo-1-methoxy-4-nitropyridin-1-ium-3-amine (PubChem CID 168882407) has the molecular formula C6H7BrN3O3+ and a molecular weight of 249.04 g/mol. Its IUPAC name is 6-bromo-1-methoxy-4-nitropyridin-1-ium-3-amine.

Molecular Properties

Compound Name6-bromo-1-methoxy-4-nitropyridin-1-ium-3-amine
PubChem CID168882407
Molecular FormulaC6H7BrN3O3+
Molecular Weight249.04 g/mol
Exact Mass247.97
IUPAC Name6-bromo-1-methoxy-4-nitropyridin-1-ium-3-amine
SMILESCO[n+]1cc(N)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C6H7BrN3O3/c1-13-9-3-4(8)5(10(11)12)2-6(9)7/h2-3H,8H2,1H3/q+1
InChIKeyNYCXNGTTZOHTAX-UHFFFAOYSA-N
XLogP0.29
TPSA82.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.04
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-methoxy-4-nitropyridin-1-ium-3-amine?
The IUPAC name of 6-bromo-1-methoxy-4-nitropyridin-1-ium-3-amine (CID 168882407) is 6-bromo-1-methoxy-4-nitropyridin-1-ium-3-amine.
What is the SMILES notation for 6-bromo-1-methoxy-4-nitropyridin-1-ium-3-amine?
The canonical SMILES for 6-bromo-1-methoxy-4-nitropyridin-1-ium-3-amine is CO[n+]1cc(N)c([N+](=O)[O-])cc1Br.
What is the InChIKey of 6-bromo-1-methoxy-4-nitropyridin-1-ium-3-amine?
The InChIKey is NYCXNGTTZOHTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrN3O3/c1-13-9-3-4(8)5(10(11)12)2-6(9)7/h2-3H,8H2,1H3/q+1.
What are the key properties of 6-bromo-1-methoxy-4-nitropyridin-1-ium-3-amine?
6-bromo-1-methoxy-4-nitropyridin-1-ium-3-amine has a molecular weight of 249.04 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-methoxy-4-nitropyridin-1-ium-3-amine is sourced from PubChem (CID 168882407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).