3-nitro-6-(trideuteriomethoxy)pyridin-2-amine;6-(trideuteriomethoxy)pyridine-2,3-diamine

C12H16N6O4 — CID 161242232

IUPAC3-nitro-6-(trideuteriomethoxy)pyridin-2-amine;6-(trideuteriomethoxy)pyridine-2,3-diamine
SMILES[2H]C([2H])([2H])Oc1ccc(N)c(N)n1.[2H]C([2H])([2H])Oc1ccc([N+](=O)[O-])c(N)n1
InChIInChI=1S/C6H7N3O3.C6H9N3O/c1-12-5-3-2-4(9(10)11)6(7)8-5;1-10-5-3-2-4(7)6(8)9-5/h2-3H,1H3,(H2,7,8);2-3H,7H2,1H3,(H2,8,9)/i2*1D3
InChIKeyVADYCUITWBBAND-RVWRRERJSA-N
MW314.33 g/mol
LogP0.84
Rot. Bonds5

About 3-nitro-6-(trideuteriomethoxy)pyridin-2-amine;6-(trideuteriomethoxy)pyridine-2,3-diamine

3-nitro-6-(trideuteriomethoxy)pyridin-2-amine;6-(trideuteriomethoxy)pyridine-2,3-diamine (PubChem CID 161242232) has the molecular formula C12H16N6O4 and a molecular weight of 314.33 g/mol. Its IUPAC name is 3-nitro-6-(trideuteriomethoxy)pyridin-2-amine;6-(trideuteriomethoxy)pyridine-2,3-diamine.

Molecular Properties

Compound Name3-nitro-6-(trideuteriomethoxy)pyridin-2-amine;6-(trideuteriomethoxy)pyridine-2,3-diamine
PubChem CID161242232
Molecular FormulaC12H16N6O4
Molecular Weight314.33 g/mol
Exact Mass314.16
IUPAC Name3-nitro-6-(trideuteriomethoxy)pyridin-2-amine;6-(trideuteriomethoxy)pyridine-2,3-diamine
SMILES[2H]C([2H])([2H])Oc1ccc(N)c(N)n1.[2H]C([2H])([2H])Oc1ccc([N+](=O)[O-])c(N)n1
InChIInChI=1S/C6H7N3O3.C6H9N3O/c1-12-5-3-2-4(9(10)11)6(7)8-5;1-10-5-3-2-4(7)6(8)9-5/h2-3H,1H3,(H2,7,8);2-3H,7H2,1H3,(H2,8,9)/i2*1D3
InChIKeyVADYCUITWBBAND-RVWRRERJSA-N
XLogP0.84
TPSA165.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 3-nitro-6-(trideuteriomethoxy)pyridin-2-amine;6-(trideuteriomethoxy)pyridine-2,3-diamine?
The IUPAC name of 3-nitro-6-(trideuteriomethoxy)pyridin-2-amine;6-(trideuteriomethoxy)pyridine-2,3-diamine (CID 161242232) is 3-nitro-6-(trideuteriomethoxy)pyridin-2-amine;6-(trideuteriomethoxy)pyridine-2,3-diamine.
What is the SMILES notation for 3-nitro-6-(trideuteriomethoxy)pyridin-2-amine;6-(trideuteriomethoxy)pyridine-2,3-diamine?
The canonical SMILES for 3-nitro-6-(trideuteriomethoxy)pyridin-2-amine;6-(trideuteriomethoxy)pyridine-2,3-diamine is [2H]C([2H])([2H])Oc1ccc(N)c(N)n1.[2H]C([2H])([2H])Oc1ccc([N+](=O)[O-])c(N)n1.
What is the InChIKey of 3-nitro-6-(trideuteriomethoxy)pyridin-2-amine;6-(trideuteriomethoxy)pyridine-2,3-diamine?
The InChIKey is VADYCUITWBBAND-RVWRRERJSA-N. The full InChI is InChI=1S/C6H7N3O3.C6H9N3O/c1-12-5-3-2-4(9(10)11)6(7)8-5;1-10-5-3-2-4(7)6(8)9-5/h2-3H,1H3,(H2,7,8);2-3H,7H2,1H3,(H2,8,9)/i2*1D3.
What are the key properties of 3-nitro-6-(trideuteriomethoxy)pyridin-2-amine;6-(trideuteriomethoxy)pyridine-2,3-diamine?
3-nitro-6-(trideuteriomethoxy)pyridin-2-amine;6-(trideuteriomethoxy)pyridine-2,3-diamine has a molecular weight of 314.33 g/mol, XLogP of 0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-6-(trideuteriomethoxy)pyridin-2-amine;6-(trideuteriomethoxy)pyridine-2,3-diamine is sourced from PubChem (CID 161242232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).