1-oxido-3-oxo-4H-quinoxalin-1-ium-2-carbonitrile

C9H5N3O2 — CID 4266982

IUPAC1-oxido-3-oxo-4H-quinoxalin-1-ium-2-carbonitrile
SMILESN#Cc1c(=O)[nH]c2ccccc2[n+]1[O-]
InChIInChI=1S/C9H5N3O2/c10-5-8-9(13)11-6-3-1-2-4-7(6)12(8)14/h1-4H,(H,11,13)
InChIKeyHGHODFAPYLOKNP-UHFFFAOYSA-N
MW187.16 g/mol
LogP0.03
Rot. Bonds

About 1-oxido-3-oxo-4H-quinoxalin-1-ium-2-carbonitrile

1-oxido-3-oxo-4H-quinoxalin-1-ium-2-carbonitrile (PubChem CID 4266982) has the molecular formula C9H5N3O2 and a molecular weight of 187.16 g/mol. Its IUPAC name is 1-oxido-3-oxo-4H-quinoxalin-1-ium-2-carbonitrile.

Molecular Properties

Compound Name1-oxido-3-oxo-4H-quinoxalin-1-ium-2-carbonitrile
PubChem CID4266982
Molecular FormulaC9H5N3O2
Molecular Weight187.16 g/mol
Exact Mass187.04
IUPAC Name1-oxido-3-oxo-4H-quinoxalin-1-ium-2-carbonitrile
SMILESN#Cc1c(=O)[nH]c2ccccc2[n+]1[O-]
InChIInChI=1S/C9H5N3O2/c10-5-8-9(13)11-6-3-1-2-4-7(6)12(8)14/h1-4H,(H,11,13)
InChIKeyHGHODFAPYLOKNP-UHFFFAOYSA-N
XLogP0.03
TPSA83.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.16
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-oxido-3-oxo-4H-quinoxalin-1-ium-2-carbonitrile?
The IUPAC name of 1-oxido-3-oxo-4H-quinoxalin-1-ium-2-carbonitrile (CID 4266982) is 1-oxido-3-oxo-4H-quinoxalin-1-ium-2-carbonitrile.
What is the SMILES notation for 1-oxido-3-oxo-4H-quinoxalin-1-ium-2-carbonitrile?
The canonical SMILES for 1-oxido-3-oxo-4H-quinoxalin-1-ium-2-carbonitrile is N#Cc1c(=O)[nH]c2ccccc2[n+]1[O-].
What is the InChIKey of 1-oxido-3-oxo-4H-quinoxalin-1-ium-2-carbonitrile?
The InChIKey is HGHODFAPYLOKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3O2/c10-5-8-9(13)11-6-3-1-2-4-7(6)12(8)14/h1-4H,(H,11,13).
What are the key properties of 1-oxido-3-oxo-4H-quinoxalin-1-ium-2-carbonitrile?
1-oxido-3-oxo-4H-quinoxalin-1-ium-2-carbonitrile has a molecular weight of 187.16 g/mol, XLogP of 0.03, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-3-oxo-4H-quinoxalin-1-ium-2-carbonitrile is sourced from PubChem (CID 4266982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).