4-(5-amino-2-pyridinyl)morpholin-3-one;2-chloro-5-nitropyridine;4-(5-nitro-2-pyridinyl)morpholin-3-one

C23H23ClN8O8 — CID 158186031

About 4-(5-amino-2-pyridinyl)morpholin-3-one;2-chloro-5-nitropyridine;4-(5-nitro-2-pyridinyl)morpholin-3-one

4-(5-amino-2-pyridinyl)morpholin-3-one;2-chloro-5-nitropyridine;4-(5-nitro-2-pyridinyl)morpholin-3-one (PubChem CID 158186031) has the molecular formula C23H23ClN8O8 and a molecular weight of 574.94 g/mol. Its IUPAC name is 4-(5-amino-2-pyridinyl)morpholin-3-one;2-chloro-5-nitropyridine;4-(5-nitro-2-pyridinyl)morpholin-3-one.

Molecular Properties

• Compound Name: 4-(5-amino-2-pyridinyl)morpholin-3-one;2-chloro-5-nitropyridine;4-(5-nitro-2-pyridinyl)morpholin-3-one
• PubChem CID: 158186031
• Molecular Formula: C23H23ClN8O8
• Molecular Weight: 574.94 g/mol
• Exact Mass: 574.13
• IUPAC Name: 4-(5-amino-2-pyridinyl)morpholin-3-one;2-chloro-5-nitropyridine;4-(5-nitro-2-pyridinyl)morpholin-3-one
• SMILES: Nc1ccc(N2CCOCC2=O)nc1.O=C1COCCN1c1ccc([N+](=O)[O-])cn1.O=[N+]([O-])c1ccc(Cl)nc1
• InChI: InChI=1S/C9H9N3O4.C9H11N3O2.C5H3ClN2O2/c13-9-6-16-4-3-11(9)8-2-1-7(5-10-8)12(14)15;10-7-1-2-8(11-5-7)12-3-4-14-6-9(12)13;6-5-2-1-4(3-7-5)8(9)10/h1-2,5H,3-4,6H2;1-2,5H,3-4,6,10H2;1-3H
• InChIKey: FZDLHOZRIOCWDD-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 210.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.94
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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-(5-amino-2-pyridinyl)morpholin-3-one;2-chloro-5-nitropyridine;4-(5-nitro-2-pyridinyl)morpholin-3-one?

The IUPAC name of 4-(5-amino-2-pyridinyl)morpholin-3-one;2-chloro-5-nitropyridine;4-(5-nitro-2-pyridinyl)morpholin-3-one (CID 158186031) is 4-(5-amino-2-pyridinyl)morpholin-3-one;2-chloro-5-nitropyridine;4-(5-nitro-2-pyridinyl)morpholin-3-one.

What is the SMILES notation for 4-(5-amino-2-pyridinyl)morpholin-3-one;2-chloro-5-nitropyridine;4-(5-nitro-2-pyridinyl)morpholin-3-one?

The canonical SMILES for 4-(5-amino-2-pyridinyl)morpholin-3-one;2-chloro-5-nitropyridine;4-(5-nitro-2-pyridinyl)morpholin-3-one is Nc1ccc(N2CCOCC2=O)nc1.O=C1COCCN1c1ccc([N+](=O)[O-])cn1.O=[N+]([O-])c1ccc(Cl)nc1.

What is the InChIKey of 4-(5-amino-2-pyridinyl)morpholin-3-one;2-chloro-5-nitropyridine;4-(5-nitro-2-pyridinyl)morpholin-3-one?

The InChIKey is FZDLHOZRIOCWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O4.C9H11N3O2.C5H3ClN2O2/c13-9-6-16-4-3-11(9)8-2-1-7(5-10-8)12(14)15;10-7-1-2-8(11-5-7)12-3-4-14-6-9(12)13;6-5-2-1-4(3-7-5)8(9)10/h1-2,5H,3-4,6H2;1-2,5H,3-4,6,10H2;1-3H.

What are the key properties of 4-(5-amino-2-pyridinyl)morpholin-3-one;2-chloro-5-nitropyridine;4-(5-nitro-2-pyridinyl)morpholin-3-one?

4-(5-amino-2-pyridinyl)morpholin-3-one;2-chloro-5-nitropyridine;4-(5-nitro-2-pyridinyl)morpholin-3-one has a molecular weight of 574.94 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-amino-2-pyridinyl)morpholin-3-one;2-chloro-5-nitropyridine;4-(5-nitro-2-pyridinyl)morpholin-3-one is sourced from PubChem (CID 158186031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).