6-[amino-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]-6-oxohexanoic acid

C15H17BrN4O5 — CID 174395215

About 6-[amino-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]-6-oxohexanoic acid

6-[amino-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]-6-oxohexanoic acid (PubChem CID 174395215) has the molecular formula C15H17BrN4O5 and a molecular weight of 413.23 g/mol. Its IUPAC name is 6-[amino-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-[amino-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]-6-oxohexanoic acid
• PubChem CID: 174395215
• Molecular Formula: C15H17BrN4O5
• Molecular Weight: 413.23 g/mol
• Exact Mass: 412.04
• IUPAC Name: 6-[amino-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]-6-oxohexanoic acid
• SMILES: NN(Cc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)C(=O)CCCCC(=O)O
• InChI: InChI=1S/C15H17BrN4O5/c16-9-5-8(13-10(6-9)18-14(24)15(25)19-13)7-20(17)11(21)3-1-2-4-12(22)23/h5-6H,1-4,7,17H2,(H,18,24)(H,19,25)(H,22,23)
• InChIKey: BIRRYUSHJGAIOH-UHFFFAOYSA-N
• XLogP: 0.83
• TPSA: 149.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.23
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[amino-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]-6-oxohexanoic acid?

The IUPAC name of 6-[amino-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]-6-oxohexanoic acid (CID 174395215) is 6-[amino-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]-6-oxohexanoic acid.

What is the SMILES notation for 6-[amino-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]-6-oxohexanoic acid?

The canonical SMILES for 6-[amino-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]-6-oxohexanoic acid is NN(Cc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)C(=O)CCCCC(=O)O.

What is the InChIKey of 6-[amino-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]-6-oxohexanoic acid?

The InChIKey is BIRRYUSHJGAIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O5/c16-9-5-8(13-10(6-9)18-14(24)15(25)19-13)7-20(17)11(21)3-1-2-4-12(22)23/h5-6H,1-4,7,17H2,(H,18,24)(H,19,25)(H,22,23).

What are the key properties of 6-[amino-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]-6-oxohexanoic acid?

6-[amino-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]-6-oxohexanoic acid has a molecular weight of 413.23 g/mol, XLogP of 0.83, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[amino-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 174395215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).