3-bromo-5-nitro-N-octylpyridin-4-amine

C13H20BrN3O2 — CID 103519442

IUPAC3-bromo-5-nitro-N-octylpyridin-4-amine
SMILESCCCCCCCCNc1c(Br)cncc1[N+](=O)[O-]
InChIInChI=1S/C13H20BrN3O2/c1-2-3-4-5-6-7-8-16-13-11(14)9-15-10-12(13)17(18)19/h9-10H,2-8H2,1H3,(H,15,16)
InChIKeyQTAGPYGYUUJKBY-UHFFFAOYSA-N
MW330.23 g/mol
LogP4.52
Rot. Bonds9

About 3-bromo-5-nitro-N-octylpyridin-4-amine

3-bromo-5-nitro-N-octylpyridin-4-amine (PubChem CID 103519442) has the molecular formula C13H20BrN3O2 and a molecular weight of 330.23 g/mol. Its IUPAC name is 3-bromo-5-nitro-N-octylpyridin-4-amine.

Molecular Properties

Compound Name3-bromo-5-nitro-N-octylpyridin-4-amine
PubChem CID103519442
Molecular FormulaC13H20BrN3O2
Molecular Weight330.23 g/mol
Exact Mass329.07
IUPAC Name3-bromo-5-nitro-N-octylpyridin-4-amine
SMILESCCCCCCCCNc1c(Br)cncc1[N+](=O)[O-]
InChIInChI=1S/C13H20BrN3O2/c1-2-3-4-5-6-7-8-16-13-11(14)9-15-10-12(13)17(18)19/h9-10H,2-8H2,1H3,(H,15,16)
InChIKeyQTAGPYGYUUJKBY-UHFFFAOYSA-N
XLogP4.52
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-bromo-5-nitro-N-octylpyridin-4-amine?
The IUPAC name of 3-bromo-5-nitro-N-octylpyridin-4-amine (CID 103519442) is 3-bromo-5-nitro-N-octylpyridin-4-amine.
What is the SMILES notation for 3-bromo-5-nitro-N-octylpyridin-4-amine?
The canonical SMILES for 3-bromo-5-nitro-N-octylpyridin-4-amine is CCCCCCCCNc1c(Br)cncc1[N+](=O)[O-].
What is the InChIKey of 3-bromo-5-nitro-N-octylpyridin-4-amine?
The InChIKey is QTAGPYGYUUJKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O2/c1-2-3-4-5-6-7-8-16-13-11(14)9-15-10-12(13)17(18)19/h9-10H,2-8H2,1H3,(H,15,16).
What are the key properties of 3-bromo-5-nitro-N-octylpyridin-4-amine?
3-bromo-5-nitro-N-octylpyridin-4-amine has a molecular weight of 330.23 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-nitro-N-octylpyridin-4-amine is sourced from PubChem (CID 103519442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).