3-Morpholin-2-yl-2-nitrobenzoic acid

C₁₁H₁₂N₂O₅ — CID 174973424

About 3-Morpholin-2-yl-2-nitrobenzoic acid

3-Morpholin-2-yl-2-nitrobenzoic acid (PubChem CID 174973424) has the molecular formula C₁₁H₁₂N₂O₅ and a molecular weight of 252.23 g/mol. Its IUPAC name is 3-morpholin-2-yl-2-nitrobenzoic acid.

Molecular Properties

• Compound Name: 3-Morpholin-2-yl-2-nitrobenzoic acid
• PubChem CID: 174973424
• Molecular Formula: C₁₁H₁₂N₂O₅
• Molecular Weight: 252.23 g/mol
• Exact Mass: 252.07
• IUPAC Name: 3-morpholin-2-yl-2-nitrobenzoic acid
• SMILES: O=C(O)c1cccc(C2CNCCO2)c1[N+](=O)[O-]
• InChI: InChI=1S/C11H12N2O5/c14-11(15)8-3-1-2-7(10(8)13(16)17)9-6-12-4-5-18-9/h1-3,9,12H,4-6H2,(H,14,15)
• InChIKey: XAHGUQPCJHQURK-UHFFFAOYSA-N
• XLogP: 0.95
• TPSA: 101.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	252.23
LogP ≤ 5	0.95
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-Morpholin-2-yl-2-nitrobenzoic acid?

The IUPAC name of 3-Morpholin-2-yl-2-nitrobenzoic acid (CID 174973424) is 3-morpholin-2-yl-2-nitrobenzoic acid.

What is the SMILES notation for 3-Morpholin-2-yl-2-nitrobenzoic acid?

The canonical SMILES for 3-Morpholin-2-yl-2-nitrobenzoic acid is O=C(O)c1cccc(C2CNCCO2)c1[N+](=O)[O-].

What is the InChIKey of 3-Morpholin-2-yl-2-nitrobenzoic acid?

The InChIKey is XAHGUQPCJHQURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5/c14-11(15)8-3-1-2-7(10(8)13(16)17)9-6-12-4-5-18-9/h1-3,9,12H,4-6H2,(H,14,15).

What are the key properties of 3-Morpholin-2-yl-2-nitrobenzoic acid?

3-Morpholin-2-yl-2-nitrobenzoic acid has a molecular weight of 252.23 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-Morpholin-2-yl-2-nitrobenzoic acid is sourced from PubChem (CID 174973424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 174973424 — identifiers, structure, computed properties (public domain)

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