3-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid

C12H12BrN3O4 — CID 18706705

IUPAC3-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid
SMILESO=C(O)CCNCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C12H12BrN3O4/c13-7-3-6(5-14-2-1-9(17)18)10-8(4-7)15-11(19)12(20)16-10/h3-4,14H,1-2,5H2,(H,15,19)(H,16,20)(H,17,18)
InChIKeyRZDPWUBOSAGJON-UHFFFAOYSA-N
MW342.15 g/mol
LogP0.54
Rot. Bonds5

About 3-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid

3-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid (PubChem CID 18706705) has the molecular formula C12H12BrN3O4 and a molecular weight of 342.15 g/mol. Its IUPAC name is 3-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid
PubChem CID18706705
Molecular FormulaC12H12BrN3O4
Molecular Weight342.15 g/mol
Exact Mass341.00
IUPAC Name3-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid
SMILESO=C(O)CCNCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C12H12BrN3O4/c13-7-3-6(5-14-2-1-9(17)18)10-8(4-7)15-11(19)12(20)16-10/h3-4,14H,1-2,5H2,(H,15,19)(H,16,20)(H,17,18)
InChIKeyRZDPWUBOSAGJON-UHFFFAOYSA-N
XLogP0.54
TPSA115.05 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.15
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid?
The IUPAC name of 3-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid (CID 18706705) is 3-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid?
The canonical SMILES for 3-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid is O=C(O)CCNCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12.
What is the InChIKey of 3-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid?
The InChIKey is RZDPWUBOSAGJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O4/c13-7-3-6(5-14-2-1-9(17)18)10-8(4-7)15-11(19)12(20)16-10/h3-4,14H,1-2,5H2,(H,15,19)(H,16,20)(H,17,18).
What are the key properties of 3-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid?
3-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid has a molecular weight of 342.15 g/mol, XLogP of 0.54, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid is sourced from PubChem (CID 18706705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).