N',4-dihydroxy-1-oxido-3-oxoquinoxalin-1-ium-2-carboximidamide

C9H8N4O4 — CID 135473601

IUPACN',4-dihydroxy-1-oxido-3-oxoquinoxalin-1-ium-2-carboximidamide
SMILESNC(=NO)c1c(=O)n(O)c2ccccc2[n+]1[O-]
InChIInChI=1S/C9H8N4O4/c10-8(11-15)7-9(14)13(17)6-4-2-1-3-5(6)12(7)16/h1-4,15,17H,(H2,10,11)
InChIKeyPCELXJBYGVJHSP-UHFFFAOYSA-N
MW236.19 g/mol
LogP-1.03
Rot. Bonds1

About N',4-dihydroxy-1-oxido-3-oxoquinoxalin-1-ium-2-carboximidamide

N',4-dihydroxy-1-oxido-3-oxoquinoxalin-1-ium-2-carboximidamide (PubChem CID 135473601) has the molecular formula C9H8N4O4 and a molecular weight of 236.19 g/mol. Its IUPAC name is N',4-dihydroxy-1-oxido-3-oxoquinoxalin-1-ium-2-carboximidamide.

Molecular Properties

Compound NameN',4-dihydroxy-1-oxido-3-oxoquinoxalin-1-ium-2-carboximidamide
PubChem CID135473601
Molecular FormulaC9H8N4O4
Molecular Weight236.19 g/mol
Exact Mass236.05
IUPAC NameN',4-dihydroxy-1-oxido-3-oxoquinoxalin-1-ium-2-carboximidamide
SMILESNC(=NO)c1c(=O)n(O)c2ccccc2[n+]1[O-]
InChIInChI=1S/C9H8N4O4/c10-8(11-15)7-9(14)13(17)6-4-2-1-3-5(6)12(7)16/h1-4,15,17H,(H2,10,11)
InChIKeyPCELXJBYGVJHSP-UHFFFAOYSA-N
XLogP-1.03
TPSA127.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 5-1.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N',4-dihydroxy-1-oxido-3-oxoquinoxalin-1-ium-2-carboximidamide?
The IUPAC name of N',4-dihydroxy-1-oxido-3-oxoquinoxalin-1-ium-2-carboximidamide (CID 135473601) is N',4-dihydroxy-1-oxido-3-oxoquinoxalin-1-ium-2-carboximidamide.
What is the SMILES notation for N',4-dihydroxy-1-oxido-3-oxoquinoxalin-1-ium-2-carboximidamide?
The canonical SMILES for N',4-dihydroxy-1-oxido-3-oxoquinoxalin-1-ium-2-carboximidamide is NC(=NO)c1c(=O)n(O)c2ccccc2[n+]1[O-].
What is the InChIKey of N',4-dihydroxy-1-oxido-3-oxoquinoxalin-1-ium-2-carboximidamide?
The InChIKey is PCELXJBYGVJHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O4/c10-8(11-15)7-9(14)13(17)6-4-2-1-3-5(6)12(7)16/h1-4,15,17H,(H2,10,11).
What are the key properties of N',4-dihydroxy-1-oxido-3-oxoquinoxalin-1-ium-2-carboximidamide?
N',4-dihydroxy-1-oxido-3-oxoquinoxalin-1-ium-2-carboximidamide has a molecular weight of 236.19 g/mol, XLogP of -1.03, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N',4-dihydroxy-1-oxido-3-oxoquinoxalin-1-ium-2-carboximidamide is sourced from PubChem (CID 135473601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).