2-amino-3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)propanoic acid

C11H11N3O4 — CID 13021371

IUPAC2-amino-3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)propanoic acid
SMILESNC(Cc1ccc2[nH]c(=O)c(=O)[nH]c2c1)C(=O)O
InChIInChI=1S/C11H11N3O4/c12-6(11(17)18)3-5-1-2-7-8(4-5)14-10(16)9(15)13-7/h1-2,4,6H,3,12H2,(H,13,15)(H,14,16)(H,17,18)
InChIKeyCBSWOCDXVMRBEZ-UHFFFAOYSA-N
MW249.23 g/mol
LogP-0.83
Rot. Bonds3

About 2-amino-3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)propanoic acid

2-amino-3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)propanoic acid (PubChem CID 13021371) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 2-amino-3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)propanoic acid
PubChem CID13021371
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name2-amino-3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)propanoic acid
SMILESNC(Cc1ccc2[nH]c(=O)c(=O)[nH]c2c1)C(=O)O
InChIInChI=1S/C11H11N3O4/c12-6(11(17)18)3-5-1-2-7-8(4-5)14-10(16)9(15)13-7/h1-2,4,6H,3,12H2,(H,13,15)(H,14,16)(H,17,18)
InChIKeyCBSWOCDXVMRBEZ-UHFFFAOYSA-N
XLogP-0.83
TPSA129.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 5-0.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)propanoic acid?
The IUPAC name of 2-amino-3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)propanoic acid (CID 13021371) is 2-amino-3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)propanoic acid is NC(Cc1ccc2[nH]c(=O)c(=O)[nH]c2c1)C(=O)O.
What is the InChIKey of 2-amino-3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)propanoic acid?
The InChIKey is CBSWOCDXVMRBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c12-6(11(17)18)3-5-1-2-7-8(4-5)14-10(16)9(15)13-7/h1-2,4,6H,3,12H2,(H,13,15)(H,14,16)(H,17,18).
What are the key properties of 2-amino-3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)propanoic acid?
2-amino-3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)propanoic acid has a molecular weight of 249.23 g/mol, XLogP of -0.83, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)propanoic acid is sourced from PubChem (CID 13021371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).