3-amino-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile

C10H8N4O3 — CID 135411170

IUPAC3-amino-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile
SMILESCOc1ccc2c(c1)[n+]([O-])c(C#N)c(N)[n+]2[O-]
InChIInChI=1S/C10H8N4O3/c1-17-6-2-3-7-8(4-6)13(15)9(5-11)10(12)14(7)16/h2-4H,12H2,1H3
InChIKeyPRBPIJCLGLBRBJ-UHFFFAOYSA-N
MW232.20 g/mol
LogP-0.43
Rot. Bonds1

About 3-amino-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile

3-amino-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile (PubChem CID 135411170) has the molecular formula C10H8N4O3 and a molecular weight of 232.20 g/mol. Its IUPAC name is 3-amino-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile.

Molecular Properties

Compound Name3-amino-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile
PubChem CID135411170
Molecular FormulaC10H8N4O3
Molecular Weight232.20 g/mol
Exact Mass232.06
IUPAC Name3-amino-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile
SMILESCOc1ccc2c(c1)[n+]([O-])c(C#N)c(N)[n+]2[O-]
InChIInChI=1S/C10H8N4O3/c1-17-6-2-3-7-8(4-6)13(15)9(5-11)10(12)14(7)16/h2-4H,12H2,1H3
InChIKeyPRBPIJCLGLBRBJ-UHFFFAOYSA-N
XLogP-0.43
TPSA112.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

Phenazine, 2-methoxy-, 10-oxide
CID 137753
7-Methoxy-1,2,3,4-tetrahydrophenazine
CID 2812779
3-[2-(Diethylamino)ethylamino]-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile
CID 135513732
6-methoxy-2-N,3-N-diphenylquinoxaline-2,3-diamine
CID 820005
6-Methoxy-2,3-dimethylquinoxaline
CID 81137
N-(4-methoxyphenyl)-3-methyl-2-quinoxalinamine
CID 869658
N-butyl-3-chloro-7-methoxyquinoxalin-2-amine
CID 86055666
1,2,4-Benzotriazin-3-amine, 6(or 7)-methoxy-, 1,4-dioxide
CID 135533208
3-Amino-7-methoxyquinoxaline-2-carboxamide 1,4-dioxide
CID 135416164
[(E)-1-(7-methoxy-3-methyl-1,4-dioxido-quinoxaline-1,4-diium-2-yl)ethylideneamino]thiourea
CID 135476760
6-Methoxy-3-phenylquinoxalin-2-amine 1,4-dioxide
CID 135503389
3-Amino-7-chloro-1,4-dihydroxy-6-methoxyquinoxaline-2-carbonitrile
CID 135516676

Frequently Asked Questions

What is the IUPAC name of 3-amino-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile?
The IUPAC name of 3-amino-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile (CID 135411170) is 3-amino-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile.
What is the SMILES notation for 3-amino-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile?
The canonical SMILES for 3-amino-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile is COc1ccc2c(c1)[n+]([O-])c(C#N)c(N)[n+]2[O-].
What is the InChIKey of 3-amino-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile?
The InChIKey is PRBPIJCLGLBRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O3/c1-17-6-2-3-7-8(4-6)13(15)9(5-11)10(12)14(7)16/h2-4H,12H2,1H3.
What are the key properties of 3-amino-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile?
3-amino-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile has a molecular weight of 232.20 g/mol, XLogP of -0.43, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile is sourced from PubChem (CID 135411170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).