5-[(1-methyl-2,6-dioxopiperazin-1-ium-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione

C14H14N5O6+ — CID 18706303

About 5-[(1-methyl-2,6-dioxopiperazin-1-ium-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione

5-[(1-methyl-2,6-dioxopiperazin-1-ium-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 18706303) has the molecular formula C14H14N5O6+ and a molecular weight of 348.30 g/mol. Its IUPAC name is 5-[(1-methyl-2,6-dioxopiperazin-1-ium-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

• Compound Name: 5-[(1-methyl-2,6-dioxopiperazin-1-ium-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione
• PubChem CID: 18706303
• Molecular Formula: C14H14N5O6+
• Molecular Weight: 348.30 g/mol
• Exact Mass: 348.09
• IUPAC Name: 5-[(1-methyl-2,6-dioxopiperazin-1-ium-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione
• SMILES: C[N+]1(Cc2cc([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c23)C(=O)CNCC1=O
• InChI: InChI=1S/C14H13N5O6/c1-19(10(20)4-15-5-11(19)21)6-7-2-8(18(24)25)3-9-12(7)17-14(23)13(22)16-9/h2-3,15H,4-6H2,1H3,(H-,16,17,22,23)/p+1
• InChIKey: WYTHDPQAGWCSMK-UHFFFAOYSA-O
• XLogP: -1.27
• TPSA: 155.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.30
LogP ≤ 5	-1.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(1-methyl-2,6-dioxopiperazin-1-ium-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione?

The IUPAC name of 5-[(1-methyl-2,6-dioxopiperazin-1-ium-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione (CID 18706303) is 5-[(1-methyl-2,6-dioxopiperazin-1-ium-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione.

What is the SMILES notation for 5-[(1-methyl-2,6-dioxopiperazin-1-ium-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione?

The canonical SMILES for 5-[(1-methyl-2,6-dioxopiperazin-1-ium-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione is C[N+]1(Cc2cc([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c23)C(=O)CNCC1=O.

What is the InChIKey of 5-[(1-methyl-2,6-dioxopiperazin-1-ium-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione?

The InChIKey is WYTHDPQAGWCSMK-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H13N5O6/c1-19(10(20)4-15-5-11(19)21)6-7-2-8(18(24)25)3-9-12(7)17-14(23)13(22)16-9/h2-3,15H,4-6H2,1H3,(H-,16,17,22,23)/p+1.

What are the key properties of 5-[(1-methyl-2,6-dioxopiperazin-1-ium-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione?

5-[(1-methyl-2,6-dioxopiperazin-1-ium-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 348.30 g/mol, XLogP of -1.27, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1-methyl-2,6-dioxopiperazin-1-ium-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 18706303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).