6-(1,4-dioxan-2-ylmethylamino)-5-nitropyridine-3-carboxylic acid

C11H13N3O6 — CID 81438444

IUPAC6-(1,4-dioxan-2-ylmethylamino)-5-nitropyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(NCC2COCCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13N3O6/c15-11(16)7-3-9(14(17)18)10(12-4-7)13-5-8-6-19-1-2-20-8/h3-4,8H,1-2,5-6H2,(H,12,13)(H,15,16)
InChIKeyWTLNDKZPBODDPC-UHFFFAOYSA-N
MW283.24 g/mol
LogP0.52
Rot. Bonds5

About 6-(1,4-dioxan-2-ylmethylamino)-5-nitropyridine-3-carboxylic acid

6-(1,4-dioxan-2-ylmethylamino)-5-nitropyridine-3-carboxylic acid (PubChem CID 81438444) has the molecular formula C11H13N3O6 and a molecular weight of 283.24 g/mol. Its IUPAC name is 6-(1,4-dioxan-2-ylmethylamino)-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(1,4-dioxan-2-ylmethylamino)-5-nitropyridine-3-carboxylic acid
PubChem CID81438444
Molecular FormulaC11H13N3O6
Molecular Weight283.24 g/mol
Exact Mass283.08
IUPAC Name6-(1,4-dioxan-2-ylmethylamino)-5-nitropyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(NCC2COCCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13N3O6/c15-11(16)7-3-9(14(17)18)10(12-4-7)13-5-8-6-19-1-2-20-8/h3-4,8H,1-2,5-6H2,(H,12,13)(H,15,16)
InChIKeyWTLNDKZPBODDPC-UHFFFAOYSA-N
XLogP0.52
TPSA123.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 50.52
H-Bond Donors ≤ 52
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 6-(1,4-dioxan-2-ylmethylamino)-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 6-(1,4-dioxan-2-ylmethylamino)-5-nitropyridine-3-carboxylic acid (CID 81438444) is 6-(1,4-dioxan-2-ylmethylamino)-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 6-(1,4-dioxan-2-ylmethylamino)-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 6-(1,4-dioxan-2-ylmethylamino)-5-nitropyridine-3-carboxylic acid is O=C(O)c1cnc(NCC2COCCO2)c([N+](=O)[O-])c1.
What is the InChIKey of 6-(1,4-dioxan-2-ylmethylamino)-5-nitropyridine-3-carboxylic acid?
The InChIKey is WTLNDKZPBODDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O6/c15-11(16)7-3-9(14(17)18)10(12-4-7)13-5-8-6-19-1-2-20-8/h3-4,8H,1-2,5-6H2,(H,12,13)(H,15,16).
What are the key properties of 6-(1,4-dioxan-2-ylmethylamino)-5-nitropyridine-3-carboxylic acid?
6-(1,4-dioxan-2-ylmethylamino)-5-nitropyridine-3-carboxylic acid has a molecular weight of 283.24 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,4-dioxan-2-ylmethylamino)-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 81438444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).