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

C12H13Br2N3O4 — CID 45264710

IUPAC(2S)-2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid;hydrobromide
SMILESBr.C[C@H](NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)C(=O)O
InChIInChI=1S/C12H12BrN3O4.BrH/c1-5(12(19)20)14-4-6-2-7(13)3-8-9(6)16-11(18)10(17)15-8;/h2-3,5,14H,4H2,1H3,(H,15,17)(H,16,18)(H,19,20);1H/t5-;/m0./s1
InChIKeyAYPLMSRWTLFHJC-JEDNCBNOSA-N
MW423.06 g/mol
LogP1.12
Rot. Bonds4

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

(2S)-2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid;hydrobromide (PubChem CID 45264710) has the molecular formula C12H13Br2N3O4 and a molecular weight of 423.06 g/mol. Its IUPAC name is (2S)-2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid;hydrobromide.

Molecular Properties

Compound Name(2S)-2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid;hydrobromide
PubChem CID45264710
Molecular FormulaC12H13Br2N3O4
Molecular Weight423.06 g/mol
Exact Mass420.93
IUPAC Name(2S)-2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid;hydrobromide
SMILESBr.C[C@H](NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)C(=O)O
InChIInChI=1S/C12H12BrN3O4.BrH/c1-5(12(19)20)14-4-6-2-7(13)3-8-9(6)16-11(18)10(17)15-8;/h2-3,5,14H,4H2,1H3,(H,15,17)(H,16,18)(H,19,20);1H/t5-;/m0./s1
InChIKeyAYPLMSRWTLFHJC-JEDNCBNOSA-N
XLogP1.12
TPSA115.05 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.06
LogP ≤ 51.12
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 (2S)-2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid;hydrobromide?
The IUPAC name of (2S)-2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid;hydrobromide (CID 45264710) is (2S)-2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid;hydrobromide.
What is the SMILES notation for (2S)-2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid;hydrobromide?
The canonical SMILES for (2S)-2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid;hydrobromide is Br.C[C@H](NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)C(=O)O.
What is the InChIKey of (2S)-2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid;hydrobromide?
The InChIKey is AYPLMSRWTLFHJC-JEDNCBNOSA-N. The full InChI is InChI=1S/C12H12BrN3O4.BrH/c1-5(12(19)20)14-4-6-2-7(13)3-8-9(6)16-11(18)10(17)15-8;/h2-3,5,14H,4H2,1H3,(H,15,17)(H,16,18)(H,19,20);1H/t5-;/m0./s1.
What are the key properties of (2S)-2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid;hydrobromide?
(2S)-2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid;hydrobromide has a molecular weight of 423.06 g/mol, XLogP of 1.12, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid;hydrobromide is sourced from PubChem (CID 45264710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).