4-deuterio-2,6-dimethylpyridine;2,6-dimethyl-4-nitropyridine

C14H17N3O2 — CID 158502197

IUPAC4-deuterio-2,6-dimethylpyridine;2,6-dimethyl-4-nitropyridine
SMILESCc1cc([N+](=O)[O-])cc(C)n1.[2H]c1cc(C)nc(C)c1
InChIInChI=1S/C7H8N2O2.C7H9N/c1-5-3-7(9(10)11)4-6(2)8-5;1-6-4-3-5-7(2)8-6/h3-4H,1-2H3;3-5H,1-2H3/i;3D
InChIKeyHKAJJSYEEBTKMS-UGQHUCJLSA-N
MW260.32 g/mol
LogP3.31
Rot. Bonds1

About 4-deuterio-2,6-dimethylpyridine;2,6-dimethyl-4-nitropyridine

4-deuterio-2,6-dimethylpyridine;2,6-dimethyl-4-nitropyridine (PubChem CID 158502197) has the molecular formula C14H17N3O2 and a molecular weight of 260.32 g/mol. Its IUPAC name is 4-deuterio-2,6-dimethylpyridine;2,6-dimethyl-4-nitropyridine.

Molecular Properties

Compound Name4-deuterio-2,6-dimethylpyridine;2,6-dimethyl-4-nitropyridine
PubChem CID158502197
Molecular FormulaC14H17N3O2
Molecular Weight260.32 g/mol
Exact Mass260.14
IUPAC Name4-deuterio-2,6-dimethylpyridine;2,6-dimethyl-4-nitropyridine
SMILESCc1cc([N+](=O)[O-])cc(C)n1.[2H]c1cc(C)nc(C)c1
InChIInChI=1S/C7H8N2O2.C7H9N/c1-5-3-7(9(10)11)4-6(2)8-5;1-6-4-3-5-7(2)8-6/h3-4H,1-2H3;3-5H,1-2H3/i;3D
InChIKeyHKAJJSYEEBTKMS-UGQHUCJLSA-N
XLogP3.31
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-deuterio-2,6-dimethylpyridine;2,6-dimethyl-4-nitropyridine?
The IUPAC name of 4-deuterio-2,6-dimethylpyridine;2,6-dimethyl-4-nitropyridine (CID 158502197) is 4-deuterio-2,6-dimethylpyridine;2,6-dimethyl-4-nitropyridine.
What is the SMILES notation for 4-deuterio-2,6-dimethylpyridine;2,6-dimethyl-4-nitropyridine?
The canonical SMILES for 4-deuterio-2,6-dimethylpyridine;2,6-dimethyl-4-nitropyridine is Cc1cc([N+](=O)[O-])cc(C)n1.[2H]c1cc(C)nc(C)c1.
What is the InChIKey of 4-deuterio-2,6-dimethylpyridine;2,6-dimethyl-4-nitropyridine?
The InChIKey is HKAJJSYEEBTKMS-UGQHUCJLSA-N. The full InChI is InChI=1S/C7H8N2O2.C7H9N/c1-5-3-7(9(10)11)4-6(2)8-5;1-6-4-3-5-7(2)8-6/h3-4H,1-2H3;3-5H,1-2H3/i;3D.
What are the key properties of 4-deuterio-2,6-dimethylpyridine;2,6-dimethyl-4-nitropyridine?
4-deuterio-2,6-dimethylpyridine;2,6-dimethyl-4-nitropyridine has a molecular weight of 260.32 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-deuterio-2,6-dimethylpyridine;2,6-dimethyl-4-nitropyridine is sourced from PubChem (CID 158502197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).