3-amino-1-cyclohexyl-1-(2-nitrophenyl)urea

C₁₃H₁₈N₄O₃ — CID 174504025

About 3-amino-1-cyclohexyl-1-(2-nitrophenyl)urea

3-amino-1-cyclohexyl-1-(2-nitrophenyl)urea (PubChem CID 174504025) has the molecular formula C₁₃H₁₈N₄O₃ and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-amino-1-cyclohexyl-1-(2-nitrophenyl)urea.

Molecular Properties

• Compound Name: 3-amino-1-cyclohexyl-1-(2-nitrophenyl)urea
• PubChem CID: 174504025
• Molecular Formula: C₁₃H₁₈N₄O₃
• Molecular Weight: 278.31 g/mol
• Exact Mass: 278.14
• IUPAC Name: 3-amino-1-cyclohexyl-1-(2-nitrophenyl)urea
• SMILES: NNC(=O)N(c1ccccc1[N+](=O)[O-])C1CCCCC1
• InChI: InChI=1S/C13H18N4O3/c14-15-13(18)16(10-6-2-1-3-7-10)11-8-4-5-9-12(11)17(19)20/h4-5,8-10H,1-3,6-7,14H2,(H,15,18)
• InChIKey: BZAHYRQQYPUKFW-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 101.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	278.31
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 3-amino-1-cyclohexyl-1-(2-nitrophenyl)urea?

The IUPAC name of 3-amino-1-cyclohexyl-1-(2-nitrophenyl)urea (CID 174504025) is 3-amino-1-cyclohexyl-1-(2-nitrophenyl)urea.

What is the SMILES notation for 3-amino-1-cyclohexyl-1-(2-nitrophenyl)urea?

The canonical SMILES for 3-amino-1-cyclohexyl-1-(2-nitrophenyl)urea is NNC(=O)N(c1ccccc1[N+](=O)[O-])C1CCCCC1.

What is the InChIKey of 3-amino-1-cyclohexyl-1-(2-nitrophenyl)urea?

The InChIKey is BZAHYRQQYPUKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c14-15-13(18)16(10-6-2-1-3-7-10)11-8-4-5-9-12(11)17(19)20/h4-5,8-10H,1-3,6-7,14H2,(H,15,18).

What are the key properties of 3-amino-1-cyclohexyl-1-(2-nitrophenyl)urea?

3-amino-1-cyclohexyl-1-(2-nitrophenyl)urea has a molecular weight of 278.31 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-cyclohexyl-1-(2-nitrophenyl)urea is sourced from PubChem (CID 174504025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 174504025 — identifiers, structure, computed properties (public domain)

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