1-[2-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethyl]piperidine-4-carboxylic acid

C16H18N4O6 — CID 18706318

About 1-[2-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethyl]piperidine-4-carboxylic acid

1-[2-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethyl]piperidine-4-carboxylic acid (PubChem CID 18706318) has the molecular formula C16H18N4O6 and a molecular weight of 362.34 g/mol. Its IUPAC name is 1-[2-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethyl]piperidine-4-carboxylic acid
• PubChem CID: 18706318
• Molecular Formula: C16H18N4O6
• Molecular Weight: 362.34 g/mol
• Exact Mass: 362.12
• IUPAC Name: 1-[2-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethyl]piperidine-4-carboxylic acid
• SMILES: O=C(O)C1CCN(CCc2cc([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c23)CC1
• InChI: InChI=1S/C16H18N4O6/c21-14-15(22)18-13-10(7-11(20(25)26)8-12(13)17-14)3-6-19-4-1-9(2-5-19)16(23)24/h7-9H,1-6H2,(H,17,21)(H,18,22)(H,23,24)
• InChIKey: GXFPQSJSXZIFET-UHFFFAOYSA-N
• XLogP: 0.46
• TPSA: 149.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.34
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[2-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethyl]piperidine-4-carboxylic acid (CID 18706318) is 1-[2-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[2-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(CCc2cc([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c23)CC1.

What is the InChIKey of 1-[2-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethyl]piperidine-4-carboxylic acid?

The InChIKey is GXFPQSJSXZIFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O6/c21-14-15(22)18-13-10(7-11(20(25)26)8-12(13)17-14)3-6-19-4-1-9(2-5-19)16(23)24/h7-9H,1-6H2,(H,17,21)(H,18,22)(H,23,24).

What are the key properties of 1-[2-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethyl]piperidine-4-carboxylic acid?

1-[2-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethyl]piperidine-4-carboxylic acid has a molecular weight of 362.34 g/mol, XLogP of 0.46, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 18706318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).