N-(2-hydroxyethyl)-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-carboxamide;methanol

C13H17N3O5 — CID 175257962

IUPACN-(2-hydroxyethyl)-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-carboxamide;methanol
SMILESCO.Cc1c(C(=O)NCCO)[n+]([O-])c2ccccc2[n+]1[O-]
InChIInChI=1S/C12H13N3O4.CH4O/c1-8-11(12(17)13-6-7-16)15(19)10-5-3-2-4-9(10)14(8)18;1-2/h2-5,16H,6-7H2,1H3,(H,13,17);2H,1H3
InChIKeyITTYBQAMHQQOHE-UHFFFAOYSA-N
MW295.30 g/mol
LogP-1.25
Rot. Bonds3

About N-(2-hydroxyethyl)-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-carboxamide;methanol

N-(2-hydroxyethyl)-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-carboxamide;methanol (PubChem CID 175257962) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-carboxamide;methanol.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-carboxamide;methanol
PubChem CID175257962
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC NameN-(2-hydroxyethyl)-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-carboxamide;methanol
SMILESCO.Cc1c(C(=O)NCCO)[n+]([O-])c2ccccc2[n+]1[O-]
InChIInChI=1S/C12H13N3O4.CH4O/c1-8-11(12(17)13-6-7-16)15(19)10-5-3-2-4-9(10)14(8)18;1-2/h2-5,16H,6-7H2,1H3,(H,13,17);2H,1H3
InChIKeyITTYBQAMHQQOHE-UHFFFAOYSA-N
XLogP-1.25
TPSA123.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 5-1.25
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-carboxamide;methanol?
The IUPAC name of N-(2-hydroxyethyl)-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-carboxamide;methanol (CID 175257962) is N-(2-hydroxyethyl)-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-carboxamide;methanol.
What is the SMILES notation for N-(2-hydroxyethyl)-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-carboxamide;methanol?
The canonical SMILES for N-(2-hydroxyethyl)-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-carboxamide;methanol is CO.Cc1c(C(=O)NCCO)[n+]([O-])c2ccccc2[n+]1[O-].
What is the InChIKey of N-(2-hydroxyethyl)-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-carboxamide;methanol?
The InChIKey is ITTYBQAMHQQOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4.CH4O/c1-8-11(12(17)13-6-7-16)15(19)10-5-3-2-4-9(10)14(8)18;1-2/h2-5,16H,6-7H2,1H3,(H,13,17);2H,1H3.
What are the key properties of N-(2-hydroxyethyl)-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-carboxamide;methanol?
N-(2-hydroxyethyl)-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-carboxamide;methanol has a molecular weight of 295.30 g/mol, XLogP of -1.25, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-carboxamide;methanol is sourced from PubChem (CID 175257962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).