2-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-N'-hydroxyethanimidamide

C12H13N3O3 — CID 100523155

IUPAC2-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-N'-hydroxyethanimidamide
SMILESN/C(Cc1ccc(N2C(=O)CCC2=O)cc1)=N/O
InChIInChI=1S/C12H13N3O3/c13-10(14-18)7-8-1-3-9(4-2-8)15-11(16)5-6-12(15)17/h1-4,18H,5-7H2,(H2,13,14)
InChIKeyAFTHWJZXLHMQDA-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.63
Rot. Bonds3

About 2-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-N'-hydroxyethanimidamide

2-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-N'-hydroxyethanimidamide (PubChem CID 100523155) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-N'-hydroxyethanimidamide.

Molecular Properties

Compound Name2-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-N'-hydroxyethanimidamide
PubChem CID100523155
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name2-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-N'-hydroxyethanimidamide
SMILESN/C(Cc1ccc(N2C(=O)CCC2=O)cc1)=N/O
InChIInChI=1S/C12H13N3O3/c13-10(14-18)7-8-1-3-9(4-2-8)15-11(16)5-6-12(15)17/h1-4,18H,5-7H2,(H2,13,14)
InChIKeyAFTHWJZXLHMQDA-UHFFFAOYSA-N
XLogP0.63
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-N'-hydroxyethanimidamide?
The IUPAC name of 2-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-N'-hydroxyethanimidamide (CID 100523155) is 2-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-N'-hydroxyethanimidamide.
What is the SMILES notation for 2-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-N'-hydroxyethanimidamide?
The canonical SMILES for 2-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-N'-hydroxyethanimidamide is N/C(Cc1ccc(N2C(=O)CCC2=O)cc1)=N/O.
What is the InChIKey of 2-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-N'-hydroxyethanimidamide?
The InChIKey is AFTHWJZXLHMQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c13-10(14-18)7-8-1-3-9(4-2-8)15-11(16)5-6-12(15)17/h1-4,18H,5-7H2,(H2,13,14).
What are the key properties of 2-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-N'-hydroxyethanimidamide?
2-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-N'-hydroxyethanimidamide has a molecular weight of 247.25 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-N'-hydroxyethanimidamide is sourced from PubChem (CID 100523155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).