2-(6-bromo-2,3-dioxo-4H-quinoxalin-1-yl)acetic acid

C10H7BrN2O4 — CID 19808443

IUPAC2-(6-bromo-2,3-dioxo-4H-quinoxalin-1-yl)acetic acid
SMILESO=C(O)Cn1c(=O)c(=O)[nH]c2cc(Br)ccc21
InChIInChI=1S/C10H7BrN2O4/c11-5-1-2-7-6(3-5)12-9(16)10(17)13(7)4-8(14)15/h1-3H,4H2,(H,12,16)(H,14,15)
InChIKeyYJGVOAJNRFCEKD-UHFFFAOYSA-N
MW299.08 g/mol
LogP0.54
Rot. Bonds2

About 2-(6-bromo-2,3-dioxo-4H-quinoxalin-1-yl)acetic acid

2-(6-bromo-2,3-dioxo-4H-quinoxalin-1-yl)acetic acid (PubChem CID 19808443) has the molecular formula C10H7BrN2O4 and a molecular weight of 299.08 g/mol. Its IUPAC name is 2-(6-bromo-2,3-dioxo-4H-quinoxalin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(6-bromo-2,3-dioxo-4H-quinoxalin-1-yl)acetic acid
PubChem CID19808443
Molecular FormulaC10H7BrN2O4
Molecular Weight299.08 g/mol
Exact Mass297.96
IUPAC Name2-(6-bromo-2,3-dioxo-4H-quinoxalin-1-yl)acetic acid
SMILESO=C(O)Cn1c(=O)c(=O)[nH]c2cc(Br)ccc21
InChIInChI=1S/C10H7BrN2O4/c11-5-1-2-7-6(3-5)12-9(16)10(17)13(7)4-8(14)15/h1-3H,4H2,(H,12,16)(H,14,15)
InChIKeyYJGVOAJNRFCEKD-UHFFFAOYSA-N
XLogP0.54
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.08
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,7-Dibromo-1,4-dihydro-2,3-quinoxalinedione
CID 10591750
6-Bromo-1,2,3,4-tetrahydroquinoxalin-2-one
CID 66911307
6,7-Dibromo-1,4-dihydroquinoxaline-2,3-dione
CID 15021835
N-(7-Bromo-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-ylmethyl)-glycine Hydrobromide
CID 18706766
7-Bromo-1,2,3,4-tetrahydroquinoxalin-2-one
CID 24707978
2-(3-Oxo-1,2,3,4-tetrahydroquinoxalin-1-yl)acetic acid
CID 3101125
6-Bromo-1,4-dihydroquinoxaline-2,3-dione
CID 5062264
6-Bromo-1-methyl-1,2,3,4-tetrahydroquinoxaline-2,3-dione
CID 3846596
5-Bromo-1,2,3,4-tetrahydroquinoxalin-2-one
CID 10727982
6-Bromo-3,4-dihydro-4-methyl-2(1H)-quinoxalinone
CID 22667740
7-Bromo-4-methyl-1,2,3,4-tetrahydroquinoxalin-2-one
CID 75355543
7-Bromo-3-ethyl-1,2,3,4-tetrahydroquinoxalin-2-one
CID 77623949

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-2,3-dioxo-4H-quinoxalin-1-yl)acetic acid?
The IUPAC name of 2-(6-bromo-2,3-dioxo-4H-quinoxalin-1-yl)acetic acid (CID 19808443) is 2-(6-bromo-2,3-dioxo-4H-quinoxalin-1-yl)acetic acid.
What is the SMILES notation for 2-(6-bromo-2,3-dioxo-4H-quinoxalin-1-yl)acetic acid?
The canonical SMILES for 2-(6-bromo-2,3-dioxo-4H-quinoxalin-1-yl)acetic acid is O=C(O)Cn1c(=O)c(=O)[nH]c2cc(Br)ccc21.
What is the InChIKey of 2-(6-bromo-2,3-dioxo-4H-quinoxalin-1-yl)acetic acid?
The InChIKey is YJGVOAJNRFCEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2O4/c11-5-1-2-7-6(3-5)12-9(16)10(17)13(7)4-8(14)15/h1-3H,4H2,(H,12,16)(H,14,15).
What are the key properties of 2-(6-bromo-2,3-dioxo-4H-quinoxalin-1-yl)acetic acid?
2-(6-bromo-2,3-dioxo-4H-quinoxalin-1-yl)acetic acid has a molecular weight of 299.08 g/mol, XLogP of 0.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-2,3-dioxo-4H-quinoxalin-1-yl)acetic acid is sourced from PubChem (CID 19808443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).