(2,3-dioxo-1,4-dihydroquinoxalin-6-yl) hydrogen carbonate

C9H6N2O5 — CID 70508799

IUPAC(2,3-dioxo-1,4-dihydroquinoxalin-6-yl) hydrogen carbonate
SMILESO=C(O)Oc1ccc2[nH]c(=O)c(=O)[nH]c2c1
InChIInChI=1S/C9H6N2O5/c12-7-8(13)11-6-3-4(16-9(14)15)1-2-5(6)10-7/h1-3H,(H,10,12)(H,11,13)(H,14,15)
InChIKeyFBBMOOAGLHEFGA-UHFFFAOYSA-N
MW222.16 g/mol
LogP0.27
Rot. Bonds1

About (2,3-dioxo-1,4-dihydroquinoxalin-6-yl) hydrogen carbonate

(2,3-dioxo-1,4-dihydroquinoxalin-6-yl) hydrogen carbonate (PubChem CID 70508799) has the molecular formula C9H6N2O5 and a molecular weight of 222.16 g/mol. Its IUPAC name is (2,3-dioxo-1,4-dihydroquinoxalin-6-yl) hydrogen carbonate.

Molecular Properties

Compound Name(2,3-dioxo-1,4-dihydroquinoxalin-6-yl) hydrogen carbonate
PubChem CID70508799
Molecular FormulaC9H6N2O5
Molecular Weight222.16 g/mol
Exact Mass222.03
IUPAC Name(2,3-dioxo-1,4-dihydroquinoxalin-6-yl) hydrogen carbonate
SMILESO=C(O)Oc1ccc2[nH]c(=O)c(=O)[nH]c2c1
InChIInChI=1S/C9H6N2O5/c12-7-8(13)11-6-3-4(16-9(14)15)1-2-5(6)10-7/h1-3H,(H,10,12)(H,11,13)(H,14,15)
InChIKeyFBBMOOAGLHEFGA-UHFFFAOYSA-N
XLogP0.27
TPSA112.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.16
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,3-dioxo-1,4-dihydroquinoxalin-6-yl) hydrogen carbonate?
The IUPAC name of (2,3-dioxo-1,4-dihydroquinoxalin-6-yl) hydrogen carbonate (CID 70508799) is (2,3-dioxo-1,4-dihydroquinoxalin-6-yl) hydrogen carbonate.
What is the SMILES notation for (2,3-dioxo-1,4-dihydroquinoxalin-6-yl) hydrogen carbonate?
The canonical SMILES for (2,3-dioxo-1,4-dihydroquinoxalin-6-yl) hydrogen carbonate is O=C(O)Oc1ccc2[nH]c(=O)c(=O)[nH]c2c1.
What is the InChIKey of (2,3-dioxo-1,4-dihydroquinoxalin-6-yl) hydrogen carbonate?
The InChIKey is FBBMOOAGLHEFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O5/c12-7-8(13)11-6-3-4(16-9(14)15)1-2-5(6)10-7/h1-3H,(H,10,12)(H,11,13)(H,14,15).
What are the key properties of (2,3-dioxo-1,4-dihydroquinoxalin-6-yl) hydrogen carbonate?
(2,3-dioxo-1,4-dihydroquinoxalin-6-yl) hydrogen carbonate has a molecular weight of 222.16 g/mol, XLogP of 0.27, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dioxo-1,4-dihydroquinoxalin-6-yl) hydrogen carbonate is sourced from PubChem (CID 70508799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).