3-(4-amino-1,2,5-oxadiazole-3-carboximidoyl)-4-hydroxypent-3-en-2-one

C8H10N4O3 — CID 135462570

IUPAC3-(4-amino-1,2,5-oxadiazole-3-carboximidoyl)-4-hydroxypent-3-en-2-one
SMILES[H]/N=C(\C(C(C)=O)=C(C)O)c1nonc1N
InChIInChI=1S/C8H10N4O3/c1-3(13)5(4(2)14)6(9)7-8(10)12-15-11-7/h9,13H,1-2H3,(H2,10,12)/b5-3?,9-6+
InChIKeyLYRWBGQRKOMQGE-CIHUCNEJSA-N
MW210.19 g/mol
LogP0.44
Rot. Bonds3

About 3-(4-amino-1,2,5-oxadiazole-3-carboximidoyl)-4-hydroxypent-3-en-2-one

3-(4-amino-1,2,5-oxadiazole-3-carboximidoyl)-4-hydroxypent-3-en-2-one (PubChem CID 135462570) has the molecular formula C8H10N4O3 and a molecular weight of 210.19 g/mol. Its IUPAC name is 3-(4-amino-1,2,5-oxadiazole-3-carboximidoyl)-4-hydroxypent-3-en-2-one.

Molecular Properties

Compound Name3-(4-amino-1,2,5-oxadiazole-3-carboximidoyl)-4-hydroxypent-3-en-2-one
PubChem CID135462570
Molecular FormulaC8H10N4O3
Molecular Weight210.19 g/mol
Exact Mass210.08
IUPAC Name3-(4-amino-1,2,5-oxadiazole-3-carboximidoyl)-4-hydroxypent-3-en-2-one
SMILES[H]/N=C(\C(C(C)=O)=C(C)O)c1nonc1N
InChIInChI=1S/C8H10N4O3/c1-3(13)5(4(2)14)6(9)7-8(10)12-15-11-7/h9,13H,1-2H3,(H2,10,12)/b5-3?,9-6+
InChIKeyLYRWBGQRKOMQGE-CIHUCNEJSA-N
XLogP0.44
TPSA126.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-1,2,5-oxadiazole-3-carboximidoyl)-4-hydroxypent-3-en-2-one?
The IUPAC name of 3-(4-amino-1,2,5-oxadiazole-3-carboximidoyl)-4-hydroxypent-3-en-2-one (CID 135462570) is 3-(4-amino-1,2,5-oxadiazole-3-carboximidoyl)-4-hydroxypent-3-en-2-one.
What is the SMILES notation for 3-(4-amino-1,2,5-oxadiazole-3-carboximidoyl)-4-hydroxypent-3-en-2-one?
The canonical SMILES for 3-(4-amino-1,2,5-oxadiazole-3-carboximidoyl)-4-hydroxypent-3-en-2-one is [H]/N=C(\C(C(C)=O)=C(C)O)c1nonc1N.
What is the InChIKey of 3-(4-amino-1,2,5-oxadiazole-3-carboximidoyl)-4-hydroxypent-3-en-2-one?
The InChIKey is LYRWBGQRKOMQGE-CIHUCNEJSA-N. The full InChI is InChI=1S/C8H10N4O3/c1-3(13)5(4(2)14)6(9)7-8(10)12-15-11-7/h9,13H,1-2H3,(H2,10,12)/b5-3?,9-6+.
What are the key properties of 3-(4-amino-1,2,5-oxadiazole-3-carboximidoyl)-4-hydroxypent-3-en-2-one?
3-(4-amino-1,2,5-oxadiazole-3-carboximidoyl)-4-hydroxypent-3-en-2-one has a molecular weight of 210.19 g/mol, XLogP of 0.44, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-1,2,5-oxadiazole-3-carboximidoyl)-4-hydroxypent-3-en-2-one is sourced from PubChem (CID 135462570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).