2-hydroxy-N'-(4-imino-1,3-dioxobutan-2-yl)ethanimidamide

C6H9N3O3 — CID 91137349

IUPAC2-hydroxy-N'-(4-imino-1,3-dioxobutan-2-yl)ethanimidamide
SMILES[H]/N=C/C(=O)C(C=O)/N=C(/N)CO
InChIInChI=1S/C6H9N3O3/c7-1-5(12)4(2-10)9-6(8)3-11/h1-2,4,7,11H,3H2,(H2,8,9)/b7-1+
InChIKeyJBYXKPIIQNLGSP-LREOWRDNSA-N
MW171.16 g/mol
LogP-1.88
Rot. Bonds5

About 2-hydroxy-N'-(4-imino-1,3-dioxobutan-2-yl)ethanimidamide

2-hydroxy-N'-(4-imino-1,3-dioxobutan-2-yl)ethanimidamide (PubChem CID 91137349) has the molecular formula C6H9N3O3 and a molecular weight of 171.16 g/mol. Its IUPAC name is 2-hydroxy-N'-(4-imino-1,3-dioxobutan-2-yl)ethanimidamide.

Molecular Properties

Compound Name2-hydroxy-N'-(4-imino-1,3-dioxobutan-2-yl)ethanimidamide
PubChem CID91137349
Molecular FormulaC6H9N3O3
Molecular Weight171.16 g/mol
Exact Mass171.06
IUPAC Name2-hydroxy-N'-(4-imino-1,3-dioxobutan-2-yl)ethanimidamide
SMILES[H]/N=C/C(=O)C(C=O)/N=C(/N)CO
InChIInChI=1S/C6H9N3O3/c7-1-5(12)4(2-10)9-6(8)3-11/h1-2,4,7,11H,3H2,(H2,8,9)/b7-1+
InChIKeyJBYXKPIIQNLGSP-LREOWRDNSA-N
XLogP-1.88
TPSA116.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 5-1.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N'-(4-imino-1,3-dioxobutan-2-yl)ethanimidamide?
The IUPAC name of 2-hydroxy-N'-(4-imino-1,3-dioxobutan-2-yl)ethanimidamide (CID 91137349) is 2-hydroxy-N'-(4-imino-1,3-dioxobutan-2-yl)ethanimidamide.
What is the SMILES notation for 2-hydroxy-N'-(4-imino-1,3-dioxobutan-2-yl)ethanimidamide?
The canonical SMILES for 2-hydroxy-N'-(4-imino-1,3-dioxobutan-2-yl)ethanimidamide is [H]/N=C/C(=O)C(C=O)/N=C(/N)CO.
What is the InChIKey of 2-hydroxy-N'-(4-imino-1,3-dioxobutan-2-yl)ethanimidamide?
The InChIKey is JBYXKPIIQNLGSP-LREOWRDNSA-N. The full InChI is InChI=1S/C6H9N3O3/c7-1-5(12)4(2-10)9-6(8)3-11/h1-2,4,7,11H,3H2,(H2,8,9)/b7-1+.
What are the key properties of 2-hydroxy-N'-(4-imino-1,3-dioxobutan-2-yl)ethanimidamide?
2-hydroxy-N'-(4-imino-1,3-dioxobutan-2-yl)ethanimidamide has a molecular weight of 171.16 g/mol, XLogP of -1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N'-(4-imino-1,3-dioxobutan-2-yl)ethanimidamide is sourced from PubChem (CID 91137349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).