7-methoxy-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile

C10H7N3O3 — CID 10584858

IUPAC7-methoxy-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile
SMILESCOc1ccc2c(c1)n([O-])c(C#N)c[n+]2=O
InChIInChI=1S/C10H7N3O3/c1-16-8-2-3-9-10(4-8)13(15)7(5-11)6-12(9)14/h2-4,6H,1H3
InChIKeyMMUBRJGFSBTYAD-UHFFFAOYSA-N
MW217.18 g/mol
LogP0.78
Rot. Bonds1

About 7-methoxy-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile

7-methoxy-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile (PubChem CID 10584858) has the molecular formula C10H7N3O3 and a molecular weight of 217.18 g/mol. Its IUPAC name is 7-methoxy-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile.

Molecular Properties

Compound Name7-methoxy-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile
PubChem CID10584858
Molecular FormulaC10H7N3O3
Molecular Weight217.18 g/mol
Exact Mass217.05
IUPAC Name7-methoxy-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile
SMILESCOc1ccc2c(c1)n([O-])c(C#N)c[n+]2=O
InChIInChI=1S/C10H7N3O3/c1-16-8-2-3-9-10(4-8)13(15)7(5-11)6-12(9)14/h2-4,6H,1H3
InChIKeyMMUBRJGFSBTYAD-UHFFFAOYSA-N
XLogP0.78
TPSA83.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.18
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 7-methoxy-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile?
The IUPAC name of 7-methoxy-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile (CID 10584858) is 7-methoxy-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile.
What is the SMILES notation for 7-methoxy-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile?
The canonical SMILES for 7-methoxy-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile is COc1ccc2c(c1)n([O-])c(C#N)c[n+]2=O.
What is the InChIKey of 7-methoxy-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile?
The InChIKey is MMUBRJGFSBTYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O3/c1-16-8-2-3-9-10(4-8)13(15)7(5-11)6-12(9)14/h2-4,6H,1H3.
What are the key properties of 7-methoxy-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile?
7-methoxy-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile has a molecular weight of 217.18 g/mol, XLogP of 0.78, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile is sourced from PubChem (CID 10584858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).