3-hydroxy-4-(5-oxo-1,2-dihydropyrrol-3-yl)-1,2-dihydropyrrol-5-one;oxamide

C12H16N6O7 — CID 70415864

IUPAC3-hydroxy-4-(5-oxo-1,2-dihydropyrrol-3-yl)-1,2-dihydropyrrol-5-one;oxamide
SMILESNC(=O)C(N)=O.NC(=O)C(N)=O.O=C1C=C(C2=C(O)CNC2=O)CN1
InChIInChI=1S/C8H8N2O3.2C2H4N2O2/c11-5-3-10-8(13)7(5)4-1-6(12)9-2-4;2*3-1(5)2(4)6/h1,11H,2-3H2,(H,9,12)(H,10,13);2*(H2,3,5)(H2,4,6)
InChIKeyHDZCNNRBHQVLTK-UHFFFAOYSA-N
MW356.30 g/mol
LogP-5.10
Rot. Bonds1

About 3-hydroxy-4-(5-oxo-1,2-dihydropyrrol-3-yl)-1,2-dihydropyrrol-5-one;oxamide

3-hydroxy-4-(5-oxo-1,2-dihydropyrrol-3-yl)-1,2-dihydropyrrol-5-one;oxamide (PubChem CID 70415864) has the molecular formula C12H16N6O7 and a molecular weight of 356.30 g/mol. Its IUPAC name is 3-hydroxy-4-(5-oxo-1,2-dihydropyrrol-3-yl)-1,2-dihydropyrrol-5-one;oxamide.

Molecular Properties

Compound Name3-hydroxy-4-(5-oxo-1,2-dihydropyrrol-3-yl)-1,2-dihydropyrrol-5-one;oxamide
PubChem CID70415864
Molecular FormulaC12H16N6O7
Molecular Weight356.30 g/mol
Exact Mass356.11
IUPAC Name3-hydroxy-4-(5-oxo-1,2-dihydropyrrol-3-yl)-1,2-dihydropyrrol-5-one;oxamide
SMILESNC(=O)C(N)=O.NC(=O)C(N)=O.O=C1C=C(C2=C(O)CNC2=O)CN1
InChIInChI=1S/C8H8N2O3.2C2H4N2O2/c11-5-3-10-8(13)7(5)4-1-6(12)9-2-4;2*3-1(5)2(4)6/h1,11H,2-3H2,(H,9,12)(H,10,13);2*(H2,3,5)(H2,4,6)
InChIKeyHDZCNNRBHQVLTK-UHFFFAOYSA-N
XLogP-5.10
TPSA250.79 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.30
LogP ≤ 5-5.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(5-oxo-1,2-dihydropyrrol-3-yl)-1,2-dihydropyrrol-5-one;oxamide?
The IUPAC name of 3-hydroxy-4-(5-oxo-1,2-dihydropyrrol-3-yl)-1,2-dihydropyrrol-5-one;oxamide (CID 70415864) is 3-hydroxy-4-(5-oxo-1,2-dihydropyrrol-3-yl)-1,2-dihydropyrrol-5-one;oxamide.
What is the SMILES notation for 3-hydroxy-4-(5-oxo-1,2-dihydropyrrol-3-yl)-1,2-dihydropyrrol-5-one;oxamide?
The canonical SMILES for 3-hydroxy-4-(5-oxo-1,2-dihydropyrrol-3-yl)-1,2-dihydropyrrol-5-one;oxamide is NC(=O)C(N)=O.NC(=O)C(N)=O.O=C1C=C(C2=C(O)CNC2=O)CN1.
What is the InChIKey of 3-hydroxy-4-(5-oxo-1,2-dihydropyrrol-3-yl)-1,2-dihydropyrrol-5-one;oxamide?
The InChIKey is HDZCNNRBHQVLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3.2C2H4N2O2/c11-5-3-10-8(13)7(5)4-1-6(12)9-2-4;2*3-1(5)2(4)6/h1,11H,2-3H2,(H,9,12)(H,10,13);2*(H2,3,5)(H2,4,6).
What are the key properties of 3-hydroxy-4-(5-oxo-1,2-dihydropyrrol-3-yl)-1,2-dihydropyrrol-5-one;oxamide?
3-hydroxy-4-(5-oxo-1,2-dihydropyrrol-3-yl)-1,2-dihydropyrrol-5-one;oxamide has a molecular weight of 356.30 g/mol, XLogP of -5.10, 1 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(5-oxo-1,2-dihydropyrrol-3-yl)-1,2-dihydropyrrol-5-one;oxamide is sourced from PubChem (CID 70415864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).