N-cyclohex-3-en-1-yl-4-methyl-5-nitropyridin-2-amine

C₁₂H₁₅N₃O₂ — CID 79177090

About N-cyclohex-3-en-1-yl-4-methyl-5-nitropyridin-2-amine

N-cyclohex-3-en-1-yl-4-methyl-5-nitropyridin-2-amine (PubChem CID 79177090) has the molecular formula C₁₂H₁₅N₃O₂ and a molecular weight of 233.27 g/mol. Its IUPAC name is N-cyclohex-3-en-1-yl-4-methyl-5-nitropyridin-2-amine.

Molecular Properties

• Compound Name: N-cyclohex-3-en-1-yl-4-methyl-5-nitropyridin-2-amine
• PubChem CID: 79177090
• Molecular Formula: C₁₂H₁₅N₃O₂
• Molecular Weight: 233.27 g/mol
• Exact Mass: 233.12
• IUPAC Name: N-cyclohex-3-en-1-yl-4-methyl-5-nitropyridin-2-amine
• SMILES: Cc1cc(NC2CC=CCC2)ncc1[N+](=O)[O-]
• InChI: InChI=1S/C12H15N3O2/c1-9-7-12(13-8-11(9)15(16)17)14-10-5-3-2-4-6-10/h2-3,7-8,10H,4-6H2,1H3,(H,13,14)
• InChIKey: BRSZJNQNMGEANS-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 68.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	233.27
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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 N-cyclohex-3-en-1-yl-4-methyl-5-nitropyridin-2-amine?

The IUPAC name of N-cyclohex-3-en-1-yl-4-methyl-5-nitropyridin-2-amine (CID 79177090) is N-cyclohex-3-en-1-yl-4-methyl-5-nitropyridin-2-amine.

What is the SMILES notation for N-cyclohex-3-en-1-yl-4-methyl-5-nitropyridin-2-amine?

The canonical SMILES for N-cyclohex-3-en-1-yl-4-methyl-5-nitropyridin-2-amine is Cc1cc(NC2CC=CCC2)ncc1[N+](=O)[O-].

What is the InChIKey of N-cyclohex-3-en-1-yl-4-methyl-5-nitropyridin-2-amine?

The InChIKey is BRSZJNQNMGEANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-9-7-12(13-8-11(9)15(16)17)14-10-5-3-2-4-6-10/h2-3,7-8,10H,4-6H2,1H3,(H,13,14).

What are the key properties of N-cyclohex-3-en-1-yl-4-methyl-5-nitropyridin-2-amine?

N-cyclohex-3-en-1-yl-4-methyl-5-nitropyridin-2-amine has a molecular weight of 233.27 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohex-3-en-1-yl-4-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 79177090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 79177090 — identifiers, structure, computed properties (public domain)

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