2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]acetamide

C21H20N4O6 — CID 30872901

About 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]acetamide

2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]acetamide (PubChem CID 30872901) has the molecular formula C21H20N4O6 and a molecular weight of 424.41 g/mol. Its IUPAC name is 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]acetamide
• PubChem CID: 30872901
• Molecular Formula: C21H20N4O6
• Molecular Weight: 424.41 g/mol
• Exact Mass: 424.14
• IUPAC Name: 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]acetamide
• SMILES: O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)Nc1cccc(C(=O)N2CCCC2)c1
• InChI: InChI=1S/C21H20N4O6/c26-19(22-15-5-3-4-14(10-15)21(28)23-8-1-2-9-23)12-24-17-11-16(25(29)30)6-7-18(17)31-13-20(24)27/h3-7,10-11H,1-2,8-9,12-13H2,(H,22,26)
• InChIKey: GUEACGNSOCWVQJ-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 122.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.41
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-3-oxo-1,4-benzoxazin-4-yl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]acetamide?

The IUPAC name of 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]acetamide (CID 30872901) is 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]acetamide.

What is the SMILES notation for 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]acetamide?

The canonical SMILES for 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]acetamide is O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)Nc1cccc(C(=O)N2CCCC2)c1.

What is the InChIKey of 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]acetamide?

The InChIKey is GUEACGNSOCWVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O6/c26-19(22-15-5-3-4-14(10-15)21(28)23-8-1-2-9-23)12-24-17-11-16(25(29)30)6-7-18(17)31-13-20(24)27/h3-7,10-11H,1-2,8-9,12-13H2,(H,22,26).

What are the key properties of 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]acetamide?

2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]acetamide has a molecular weight of 424.41 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]acetamide is sourced from PubChem (CID 30872901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).