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

C11H11Br2N3O4 — CID 18706766

IUPAC2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]acetic acid;hydrobromide
SMILESBr.O=C(O)CNCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C11H10BrN3O4.BrH/c12-6-1-5(3-13-4-8(16)17)9-7(2-6)14-10(18)11(19)15-9;/h1-2,13H,3-4H2,(H,14,18)(H,15,19)(H,16,17);1H
InChIKeyANOFBPFIKKZJPN-UHFFFAOYSA-N
MW409.03 g/mol
LogP0.73
Rot. Bonds4

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

2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]acetic acid;hydrobromide (PubChem CID 18706766) has the molecular formula C11H11Br2N3O4 and a molecular weight of 409.03 g/mol. Its IUPAC name is 2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]acetic acid;hydrobromide.

Molecular Properties

Compound Name2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]acetic acid;hydrobromide
PubChem CID18706766
Molecular FormulaC11H11Br2N3O4
Molecular Weight409.03 g/mol
Exact Mass406.91
IUPAC Name2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]acetic acid;hydrobromide
SMILESBr.O=C(O)CNCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C11H10BrN3O4.BrH/c12-6-1-5(3-13-4-8(16)17)9-7(2-6)14-10(18)11(19)15-9;/h1-2,13H,3-4H2,(H,14,18)(H,15,19)(H,16,17);1H
InChIKeyANOFBPFIKKZJPN-UHFFFAOYSA-N
XLogP0.73
TPSA115.05 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.03
LogP ≤ 50.73
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-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]acetic acid;hydrobromide?
The IUPAC name of 2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]acetic acid;hydrobromide (CID 18706766) is 2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]acetic acid;hydrobromide.
What is the SMILES notation for 2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]acetic acid;hydrobromide?
The canonical SMILES for 2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]acetic acid;hydrobromide is Br.O=C(O)CNCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12.
What is the InChIKey of 2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]acetic acid;hydrobromide?
The InChIKey is ANOFBPFIKKZJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O4.BrH/c12-6-1-5(3-13-4-8(16)17)9-7(2-6)14-10(18)11(19)15-9;/h1-2,13H,3-4H2,(H,14,18)(H,15,19)(H,16,17);1H.
What are the key properties of 2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]acetic acid;hydrobromide?
2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]acetic acid;hydrobromide has a molecular weight of 409.03 g/mol, XLogP of 0.73, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]acetic acid;hydrobromide is sourced from PubChem (CID 18706766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).