[3-methyl-1-[(4-nitro-2-pyridinyl)amino]cyclohexyl]methanol

C₁₃H₁₉N₃O₃ — CID 62526364

About [3-methyl-1-[(4-nitro-2-pyridinyl)amino]cyclohexyl]methanol

[3-methyl-1-[(4-nitro-2-pyridinyl)amino]cyclohexyl]methanol (PubChem CID 62526364) has the molecular formula C₁₃H₁₉N₃O₃ and a molecular weight of 265.31 g/mol. Its IUPAC name is [3-methyl-1-[(4-nitro-2-pyridinyl)amino]cyclohexyl]methanol.

Molecular Properties

• Compound Name: [3-methyl-1-[(4-nitro-2-pyridinyl)amino]cyclohexyl]methanol
• PubChem CID: 62526364
• Molecular Formula: C₁₃H₁₉N₃O₃
• Molecular Weight: 265.31 g/mol
• Exact Mass: 265.14
• IUPAC Name: [3-methyl-1-[(4-nitro-2-pyridinyl)amino]cyclohexyl]methanol
• SMILES: CC1CCCC(CO)(Nc2cc([N+](=O)[O-])ccn2)C1
• InChI: InChI=1S/C13H19N3O3/c1-10-3-2-5-13(8-10,9-17)15-12-7-11(16(18)19)4-6-14-12/h4,6-7,10,17H,2-3,5,8-9H2,1H3,(H,14,15)
• InChIKey: PBQQNHCMAKXKRV-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 88.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	265.31
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 [3-methyl-1-[(4-nitro-2-pyridinyl)amino]cyclohexyl]methanol?

The IUPAC name of [3-methyl-1-[(4-nitro-2-pyridinyl)amino]cyclohexyl]methanol (CID 62526364) is [3-methyl-1-[(4-nitro-2-pyridinyl)amino]cyclohexyl]methanol.

What is the SMILES notation for [3-methyl-1-[(4-nitro-2-pyridinyl)amino]cyclohexyl]methanol?

The canonical SMILES for [3-methyl-1-[(4-nitro-2-pyridinyl)amino]cyclohexyl]methanol is CC1CCCC(CO)(Nc2cc([N+](=O)[O-])ccn2)C1.

What is the InChIKey of [3-methyl-1-[(4-nitro-2-pyridinyl)amino]cyclohexyl]methanol?

The InChIKey is PBQQNHCMAKXKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-10-3-2-5-13(8-10,9-17)15-12-7-11(16(18)19)4-6-14-12/h4,6-7,10,17H,2-3,5,8-9H2,1H3,(H,14,15).

What are the key properties of [3-methyl-1-[(4-nitro-2-pyridinyl)amino]cyclohexyl]methanol?

[3-methyl-1-[(4-nitro-2-pyridinyl)amino]cyclohexyl]methanol has a molecular weight of 265.31 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methyl-1-[(4-nitro-2-pyridinyl)amino]cyclohexyl]methanol is sourced from PubChem (CID 62526364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 62526364 — identifiers, structure, computed properties (public domain)

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