2-chloro-6-propan-2-ylpyrazine;2-nitro-6-propan-2-ylpyridine;3-nitro-2-propan-2-ylpyridine;5-nitro-2-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-propan-2-yl-5-(trifluoromethyl)pyridine

C47H59ClF3N11O6 — CID 160761550

About 2-chloro-6-propan-2-ylpyrazine;2-nitro-6-propan-2-ylpyridine;3-nitro-2-propan-2-ylpyridine;5-nitro-2-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-propan-2-yl-5-(trifluoromethyl)pyridine

2-chloro-6-propan-2-ylpyrazine;2-nitro-6-propan-2-ylpyridine;3-nitro-2-propan-2-ylpyridine;5-nitro-2-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-propan-2-yl-5-(trifluoromethyl)pyridine (PubChem CID 160761550) has the molecular formula C47H59ClF3N11O6 and a molecular weight of 966.51 g/mol. Its IUPAC name is 2-chloro-6-propan-2-ylpyrazine;2-nitro-6-propan-2-ylpyridine;3-nitro-2-propan-2-ylpyridine;5-nitro-2-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-propan-2-yl-5-(trifluoromethyl)pyridine.

Molecular Properties

• Compound Name: 2-chloro-6-propan-2-ylpyrazine;2-nitro-6-propan-2-ylpyridine;3-nitro-2-propan-2-ylpyridine;5-nitro-2-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-propan-2-yl-5-(trifluoromethyl)pyridine
• PubChem CID: 160761550
• Molecular Formula: C47H59ClF3N11O6
• Molecular Weight: 966.51 g/mol
• Exact Mass: 965.43
• IUPAC Name: 2-chloro-6-propan-2-ylpyrazine;2-nitro-6-propan-2-ylpyridine;3-nitro-2-propan-2-ylpyridine;5-nitro-2-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-propan-2-yl-5-(trifluoromethyl)pyridine
• SMILES: CC(C)c1ccc(C(F)(F)F)cn1.CC(C)c1ccc([N+](=O)[O-])cn1.CC(C)c1cccc([N+](=O)[O-])n1.CC(C)c1cncc(Cl)n1.CC(C)c1ncccc1[N+](=O)[O-].CC(C)c1ncccn1
• InChI: InChI=1S/C9H10F3N.3C8H10N2O2.C7H9ClN2.C7H10N2/c1-6(2)8-4-3-7(5-13-8)9(10,11)12;1-6(2)8-4-3-7(5-9-8)10(11)12;1-6(2)8-7(10(11)12)4-3-5-9-8;1-6(2)7-4-3-5-8(9-7)10(11)12;1-5(2)6-3-9-4-7(8)10-6;1-6(2)7-8-4-3-5-9-7/h3-6H,1-2H3;3*3-6H,1-2H3;3-5H,1-2H3;3-6H,1-2H3
• InChIKey: RYDDSGCKXXELCU-UHFFFAOYSA-N
• XLogP: 13.42
• TPSA: 232.54 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.51
LogP ≤ 5	13.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-propan-2-ylpyrazine;2-nitro-6-propan-2-ylpyridine;3-nitro-2-propan-2-ylpyridine;5-nitro-2-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-propan-2-yl-5-(trifluoromethyl)pyridine?

The IUPAC name of 2-chloro-6-propan-2-ylpyrazine;2-nitro-6-propan-2-ylpyridine;3-nitro-2-propan-2-ylpyridine;5-nitro-2-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-propan-2-yl-5-(trifluoromethyl)pyridine (CID 160761550) is 2-chloro-6-propan-2-ylpyrazine;2-nitro-6-propan-2-ylpyridine;3-nitro-2-propan-2-ylpyridine;5-nitro-2-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-propan-2-yl-5-(trifluoromethyl)pyridine.

What is the SMILES notation for 2-chloro-6-propan-2-ylpyrazine;2-nitro-6-propan-2-ylpyridine;3-nitro-2-propan-2-ylpyridine;5-nitro-2-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-propan-2-yl-5-(trifluoromethyl)pyridine?

The canonical SMILES for 2-chloro-6-propan-2-ylpyrazine;2-nitro-6-propan-2-ylpyridine;3-nitro-2-propan-2-ylpyridine;5-nitro-2-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-propan-2-yl-5-(trifluoromethyl)pyridine is CC(C)c1ccc(C(F)(F)F)cn1.CC(C)c1ccc([N+](=O)[O-])cn1.CC(C)c1cccc([N+](=O)[O-])n1.CC(C)c1cncc(Cl)n1.CC(C)c1ncccc1[N+](=O)[O-].CC(C)c1ncccn1.

What is the InChIKey of 2-chloro-6-propan-2-ylpyrazine;2-nitro-6-propan-2-ylpyridine;3-nitro-2-propan-2-ylpyridine;5-nitro-2-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-propan-2-yl-5-(trifluoromethyl)pyridine?

The InChIKey is RYDDSGCKXXELCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N.3C8H10N2O2.C7H9ClN2.C7H10N2/c1-6(2)8-4-3-7(5-13-8)9(10,11)12;1-6(2)8-4-3-7(5-9-8)10(11)12;1-6(2)8-7(10(11)12)4-3-5-9-8;1-6(2)7-4-3-5-8(9-7)10(11)12;1-5(2)6-3-9-4-7(8)10-6;1-6(2)7-8-4-3-5-9-7/h3-6H,1-2H3;3*3-6H,1-2H3;3-5H,1-2H3;3-6H,1-2H3.

What are the key properties of 2-chloro-6-propan-2-ylpyrazine;2-nitro-6-propan-2-ylpyridine;3-nitro-2-propan-2-ylpyridine;5-nitro-2-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-propan-2-yl-5-(trifluoromethyl)pyridine?

2-chloro-6-propan-2-ylpyrazine;2-nitro-6-propan-2-ylpyridine;3-nitro-2-propan-2-ylpyridine;5-nitro-2-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-propan-2-yl-5-(trifluoromethyl)pyridine has a molecular weight of 966.51 g/mol, XLogP of 13.42, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-propan-2-ylpyrazine;2-nitro-6-propan-2-ylpyridine;3-nitro-2-propan-2-ylpyridine;5-nitro-2-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-propan-2-yl-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 160761550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).