2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[phenyl(pyridin-2-yl)methyl]acetamide

C21H16N4O5 — CID 55368097

About 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[phenyl(pyridin-2-yl)methyl]acetamide

2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[phenyl(pyridin-2-yl)methyl]acetamide (PubChem CID 55368097) has the molecular formula C21H16N4O5 and a molecular weight of 404.38 g/mol. Its IUPAC name is 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[phenyl(pyridin-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[phenyl(pyridin-2-yl)methyl]acetamide
• PubChem CID: 55368097
• Molecular Formula: C21H16N4O5
• Molecular Weight: 404.38 g/mol
• Exact Mass: 404.11
• IUPAC Name: 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[phenyl(pyridin-2-yl)methyl]acetamide
• SMILES: O=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)NC(c1ccccc1)c1ccccn1
• InChI: InChI=1S/C21H16N4O5/c26-19(13-24-17-10-9-15(25(28)29)12-18(17)30-21(24)27)23-20(14-6-2-1-3-7-14)16-8-4-5-11-22-16/h1-12,20H,13H2,(H,23,26)
• InChIKey: QKGRISZBVBFZOW-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 120.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.38
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[phenyl(pyridin-2-yl)methyl]acetamide?

The IUPAC name of 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[phenyl(pyridin-2-yl)methyl]acetamide (CID 55368097) is 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[phenyl(pyridin-2-yl)methyl]acetamide.

What is the SMILES notation for 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[phenyl(pyridin-2-yl)methyl]acetamide?

The canonical SMILES for 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[phenyl(pyridin-2-yl)methyl]acetamide is O=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)NC(c1ccccc1)c1ccccn1.

What is the InChIKey of 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[phenyl(pyridin-2-yl)methyl]acetamide?

The InChIKey is QKGRISZBVBFZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O5/c26-19(13-24-17-10-9-15(25(28)29)12-18(17)30-21(24)27)23-20(14-6-2-1-3-7-14)16-8-4-5-11-22-16/h1-12,20H,13H2,(H,23,26).

What are the key properties of 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[phenyl(pyridin-2-yl)methyl]acetamide?

2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[phenyl(pyridin-2-yl)methyl]acetamide has a molecular weight of 404.38 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[phenyl(pyridin-2-yl)methyl]acetamide is sourced from PubChem (CID 55368097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).