2-(6,7-dibromo-5-nitro-2,3-dioxo-4H-quinoxalin-1-yl)acetic acid

C10H5Br2N3O6 — CID 19958598

IUPAC2-(6,7-dibromo-5-nitro-2,3-dioxo-4H-quinoxalin-1-yl)acetic acid
SMILESO=C(O)Cn1c(=O)c(=O)[nH]c2c([N+](=O)[O-])c(Br)c(Br)cc21
InChIInChI=1S/C10H5Br2N3O6/c11-3-1-4-7(8(6(3)12)15(20)21)13-9(18)10(19)14(4)2-5(16)17/h1H,2H2,(H,13,18)(H,16,17)
InChIKeyKPHUTWOVRWLBRQ-UHFFFAOYSA-N
MW422.97 g/mol
LogP1.21
Rot. Bonds3

About 2-(6,7-dibromo-5-nitro-2,3-dioxo-4H-quinoxalin-1-yl)acetic acid

2-(6,7-dibromo-5-nitro-2,3-dioxo-4H-quinoxalin-1-yl)acetic acid (PubChem CID 19958598) has the molecular formula C10H5Br2N3O6 and a molecular weight of 422.97 g/mol. Its IUPAC name is 2-(6,7-dibromo-5-nitro-2,3-dioxo-4H-quinoxalin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(6,7-dibromo-5-nitro-2,3-dioxo-4H-quinoxalin-1-yl)acetic acid
PubChem CID19958598
Molecular FormulaC10H5Br2N3O6
Molecular Weight422.97 g/mol
Exact Mass420.85
IUPAC Name2-(6,7-dibromo-5-nitro-2,3-dioxo-4H-quinoxalin-1-yl)acetic acid
SMILESO=C(O)Cn1c(=O)c(=O)[nH]c2c([N+](=O)[O-])c(Br)c(Br)cc21
InChIInChI=1S/C10H5Br2N3O6/c11-3-1-4-7(8(6(3)12)15(20)21)13-9(18)10(19)14(4)2-5(16)17/h1H,2H2,(H,13,18)(H,16,17)
InChIKeyKPHUTWOVRWLBRQ-UHFFFAOYSA-N
XLogP1.21
TPSA135.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.97
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dibromo-5-nitro-2,3-dioxo-4H-quinoxalin-1-yl)acetic acid?
The IUPAC name of 2-(6,7-dibromo-5-nitro-2,3-dioxo-4H-quinoxalin-1-yl)acetic acid (CID 19958598) is 2-(6,7-dibromo-5-nitro-2,3-dioxo-4H-quinoxalin-1-yl)acetic acid.
What is the SMILES notation for 2-(6,7-dibromo-5-nitro-2,3-dioxo-4H-quinoxalin-1-yl)acetic acid?
The canonical SMILES for 2-(6,7-dibromo-5-nitro-2,3-dioxo-4H-quinoxalin-1-yl)acetic acid is O=C(O)Cn1c(=O)c(=O)[nH]c2c([N+](=O)[O-])c(Br)c(Br)cc21.
What is the InChIKey of 2-(6,7-dibromo-5-nitro-2,3-dioxo-4H-quinoxalin-1-yl)acetic acid?
The InChIKey is KPHUTWOVRWLBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Br2N3O6/c11-3-1-4-7(8(6(3)12)15(20)21)13-9(18)10(19)14(4)2-5(16)17/h1H,2H2,(H,13,18)(H,16,17).
What are the key properties of 2-(6,7-dibromo-5-nitro-2,3-dioxo-4H-quinoxalin-1-yl)acetic acid?
2-(6,7-dibromo-5-nitro-2,3-dioxo-4H-quinoxalin-1-yl)acetic acid has a molecular weight of 422.97 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dibromo-5-nitro-2,3-dioxo-4H-quinoxalin-1-yl)acetic acid is sourced from PubChem (CID 19958598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).