1-[(6-chloro-4-nitro-2-pyridinyl)amino]-4-methylpentan-2-ol

C₁₁H₁₆ClN₃O₃ — CID 113346459

About 1-[(6-chloro-4-nitro-2-pyridinyl)amino]-4-methylpentan-2-ol

1-[(6-chloro-4-nitro-2-pyridinyl)amino]-4-methylpentan-2-ol (PubChem CID 113346459) has the molecular formula C₁₁H₁₆ClN₃O₃ and a molecular weight of 273.72 g/mol. Its IUPAC name is 1-[(6-chloro-4-nitro-2-pyridinyl)amino]-4-methylpentan-2-ol.

Molecular Properties

• Compound Name: 1-[(6-chloro-4-nitro-2-pyridinyl)amino]-4-methylpentan-2-ol
• PubChem CID: 113346459
• Molecular Formula: C₁₁H₁₆ClN₃O₃
• Molecular Weight: 273.72 g/mol
• Exact Mass: 273.09
• IUPAC Name: 1-[(6-chloro-4-nitro-2-pyridinyl)amino]-4-methylpentan-2-ol
• SMILES: CC(C)CC(O)CNc1cc([N+](=O)[O-])cc(Cl)n1
• InChI: InChI=1S/C11H16ClN3O3/c1-7(2)3-9(16)6-13-11-5-8(15(17)18)4-10(12)14-11/h4-5,7,9,16H,3,6H2,1-2H3,(H,13,14)
• InChIKey: YHHDXOBRQRPNCN-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 88.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	273.72
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 1-[(6-chloro-4-nitro-2-pyridinyl)amino]-4-methylpentan-2-ol?

The IUPAC name of 1-[(6-chloro-4-nitro-2-pyridinyl)amino]-4-methylpentan-2-ol (CID 113346459) is 1-[(6-chloro-4-nitro-2-pyridinyl)amino]-4-methylpentan-2-ol.

What is the SMILES notation for 1-[(6-chloro-4-nitro-2-pyridinyl)amino]-4-methylpentan-2-ol?

The canonical SMILES for 1-[(6-chloro-4-nitro-2-pyridinyl)amino]-4-methylpentan-2-ol is CC(C)CC(O)CNc1cc([N+](=O)[O-])cc(Cl)n1.

What is the InChIKey of 1-[(6-chloro-4-nitro-2-pyridinyl)amino]-4-methylpentan-2-ol?

The InChIKey is YHHDXOBRQRPNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O3/c1-7(2)3-9(16)6-13-11-5-8(15(17)18)4-10(12)14-11/h4-5,7,9,16H,3,6H2,1-2H3,(H,13,14).

What are the key properties of 1-[(6-chloro-4-nitro-2-pyridinyl)amino]-4-methylpentan-2-ol?

1-[(6-chloro-4-nitro-2-pyridinyl)amino]-4-methylpentan-2-ol has a molecular weight of 273.72 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6-chloro-4-nitro-2-pyridinyl)amino]-4-methylpentan-2-ol is sourced from PubChem (CID 113346459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 113346459 — identifiers, structure, computed properties (public domain)

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