8-nitro-4aH-quinoxalin-2-one

C8H5N3O3 — CID 76845728

IUPAC8-nitro-4aH-quinoxalin-2-one
SMILESO=C1C=NC2C=CC=C([N+](=O)[O-])C2=N1
InChIInChI=1S/C8H5N3O3/c12-7-4-9-5-2-1-3-6(11(13)14)8(5)10-7/h1-5H
InChIKeyXXUHEWBAZXSREU-UHFFFAOYSA-N
MW191.15 g/mol
LogP0.14
Rot. Bonds1

About 8-nitro-4aH-quinoxalin-2-one

8-nitro-4aH-quinoxalin-2-one (PubChem CID 76845728) has the molecular formula C8H5N3O3 and a molecular weight of 191.15 g/mol. Its IUPAC name is 8-nitro-4aH-quinoxalin-2-one.

Molecular Properties

Compound Name8-nitro-4aH-quinoxalin-2-one
PubChem CID76845728
Molecular FormulaC8H5N3O3
Molecular Weight191.15 g/mol
Exact Mass191.03
IUPAC Name8-nitro-4aH-quinoxalin-2-one
SMILESO=C1C=NC2C=CC=C([N+](=O)[O-])C2=N1
InChIInChI=1S/C8H5N3O3/c12-7-4-9-5-2-1-3-6(11(13)14)8(5)10-7/h1-5H
InChIKeyXXUHEWBAZXSREU-UHFFFAOYSA-N
XLogP0.14
TPSA84.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.15
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 8-nitro-4aH-quinoxalin-2-one?
The IUPAC name of 8-nitro-4aH-quinoxalin-2-one (CID 76845728) is 8-nitro-4aH-quinoxalin-2-one.
What is the SMILES notation for 8-nitro-4aH-quinoxalin-2-one?
The canonical SMILES for 8-nitro-4aH-quinoxalin-2-one is O=C1C=NC2C=CC=C([N+](=O)[O-])C2=N1.
What is the InChIKey of 8-nitro-4aH-quinoxalin-2-one?
The InChIKey is XXUHEWBAZXSREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3O3/c12-7-4-9-5-2-1-3-6(11(13)14)8(5)10-7/h1-5H.
What are the key properties of 8-nitro-4aH-quinoxalin-2-one?
8-nitro-4aH-quinoxalin-2-one has a molecular weight of 191.15 g/mol, XLogP of 0.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-4aH-quinoxalin-2-one is sourced from PubChem (CID 76845728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).