N'-(2-chloro-5-nitrophenyl)-N-(3-methoxypropyl)oxamide

C₁₂H₁₄ClN₃O₅ — CID 108506355

About N'-(2-chloro-5-nitrophenyl)-N-(3-methoxypropyl)oxamide

N'-(2-chloro-5-nitrophenyl)-N-(3-methoxypropyl)oxamide (PubChem CID 108506355) has the molecular formula C₁₂H₁₄ClN₃O₅ and a molecular weight of 315.71 g/mol. Its IUPAC name is N'-(2-chloro-5-nitrophenyl)-N-(3-methoxypropyl)oxamide.

Molecular Properties

• Compound Name: N'-(2-chloro-5-nitrophenyl)-N-(3-methoxypropyl)oxamide
• PubChem CID: 108506355
• Molecular Formula: C₁₂H₁₄ClN₃O₅
• Molecular Weight: 315.71 g/mol
• Exact Mass: 315.06
• IUPAC Name: N'-(2-chloro-5-nitrophenyl)-N-(3-methoxypropyl)oxamide
• SMILES: COCCCNC(=O)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
• InChI: InChI=1S/C12H14ClN3O5/c1-21-6-2-5-14-11(17)12(18)15-10-7-8(16(19)20)3-4-9(10)13/h3-4,7H,2,5-6H2,1H3,(H,14,17)(H,15,18)
• InChIKey: JVSADJOVSXBAOW-UHFFFAOYSA-N
• XLogP: 1.34
• TPSA: 110.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	315.71
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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'-(2-chloro-5-nitrophenyl)-N-(3-methoxypropyl)oxamide?

The IUPAC name of N'-(2-chloro-5-nitrophenyl)-N-(3-methoxypropyl)oxamide (CID 108506355) is N'-(2-chloro-5-nitrophenyl)-N-(3-methoxypropyl)oxamide.

What is the SMILES notation for N'-(2-chloro-5-nitrophenyl)-N-(3-methoxypropyl)oxamide?

The canonical SMILES for N'-(2-chloro-5-nitrophenyl)-N-(3-methoxypropyl)oxamide is COCCCNC(=O)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl.

What is the InChIKey of N'-(2-chloro-5-nitrophenyl)-N-(3-methoxypropyl)oxamide?

The InChIKey is JVSADJOVSXBAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O5/c1-21-6-2-5-14-11(17)12(18)15-10-7-8(16(19)20)3-4-9(10)13/h3-4,7H,2,5-6H2,1H3,(H,14,17)(H,15,18).

What are the key properties of N'-(2-chloro-5-nitrophenyl)-N-(3-methoxypropyl)oxamide?

N'-(2-chloro-5-nitrophenyl)-N-(3-methoxypropyl)oxamide has a molecular weight of 315.71 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-chloro-5-nitrophenyl)-N-(3-methoxypropyl)oxamide is sourced from PubChem (CID 108506355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 108506355 — identifiers, structure, computed properties (public domain)

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