4-nitro-1-N-(1,2-oxazol-3-ylmethyl)benzene-1,2-diamine

C₁₀H₁₀N₄O₃ — CID 81170399

About 4-nitro-1-N-(1,2-oxazol-3-ylmethyl)benzene-1,2-diamine

4-nitro-1-N-(1,2-oxazol-3-ylmethyl)benzene-1,2-diamine (PubChem CID 81170399) has the molecular formula C₁₀H₁₀N₄O₃ and a molecular weight of 234.22 g/mol. Its IUPAC name is 4-nitro-1-N-(1,2-oxazol-3-ylmethyl)benzene-1,2-diamine.

Molecular Properties

• Compound Name: 4-nitro-1-N-(1,2-oxazol-3-ylmethyl)benzene-1,2-diamine
• PubChem CID: 81170399
• Molecular Formula: C₁₀H₁₀N₄O₃
• Molecular Weight: 234.22 g/mol
• Exact Mass: 234.08
• IUPAC Name: 4-nitro-1-N-(1,2-oxazol-3-ylmethyl)benzene-1,2-diamine
• SMILES: Nc1cc([N+](=O)[O-])ccc1NCc1ccon1
• InChI: InChI=1S/C10H10N4O3/c11-9-5-8(14(15)16)1-2-10(9)12-6-7-3-4-17-13-7/h1-5,12H,6,11H2
• InChIKey: NEUZDTXJZQWOPW-UHFFFAOYSA-N
• XLogP: 1.78
• TPSA: 107.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	234.22
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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 4-nitro-1-N-(1,2-oxazol-3-ylmethyl)benzene-1,2-diamine?

The IUPAC name of 4-nitro-1-N-(1,2-oxazol-3-ylmethyl)benzene-1,2-diamine (CID 81170399) is 4-nitro-1-N-(1,2-oxazol-3-ylmethyl)benzene-1,2-diamine.

What is the SMILES notation for 4-nitro-1-N-(1,2-oxazol-3-ylmethyl)benzene-1,2-diamine?

The canonical SMILES for 4-nitro-1-N-(1,2-oxazol-3-ylmethyl)benzene-1,2-diamine is Nc1cc([N+](=O)[O-])ccc1NCc1ccon1.

What is the InChIKey of 4-nitro-1-N-(1,2-oxazol-3-ylmethyl)benzene-1,2-diamine?

The InChIKey is NEUZDTXJZQWOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O3/c11-9-5-8(14(15)16)1-2-10(9)12-6-7-3-4-17-13-7/h1-5,12H,6,11H2.

What are the key properties of 4-nitro-1-N-(1,2-oxazol-3-ylmethyl)benzene-1,2-diamine?

4-nitro-1-N-(1,2-oxazol-3-ylmethyl)benzene-1,2-diamine has a molecular weight of 234.22 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-nitro-1-N-(1,2-oxazol-3-ylmethyl)benzene-1,2-diamine is sourced from PubChem (CID 81170399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 81170399 — identifiers, structure, computed properties (public domain)

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