5-[(E)-hydroxyiminomethyl]-4-(2-oxopropyl)-1H-pyrazine-2,3-dione

C8H9N3O4 — CID 135732227

IUPAC5-[(E)-hydroxyiminomethyl]-4-(2-oxopropyl)-1H-pyrazine-2,3-dione
SMILESCC(=O)Cn1c(/C=N/O)c[nH]c(=O)c1=O
InChIInChI=1S/C8H9N3O4/c1-5(12)4-11-6(3-10-15)2-9-7(13)8(11)14/h2-3,15H,4H2,1H3,(H,9,13)/b10-3+
InChIKeyHNEWGXYKYKRCSZ-XCVCLJGOSA-N
MW211.18 g/mol
LogP-1.07
Rot. Bonds3

About 5-[(E)-hydroxyiminomethyl]-4-(2-oxopropyl)-1H-pyrazine-2,3-dione

5-[(E)-hydroxyiminomethyl]-4-(2-oxopropyl)-1H-pyrazine-2,3-dione (PubChem CID 135732227) has the molecular formula C8H9N3O4 and a molecular weight of 211.18 g/mol. Its IUPAC name is 5-[(E)-hydroxyiminomethyl]-4-(2-oxopropyl)-1H-pyrazine-2,3-dione.

Molecular Properties

Compound Name5-[(E)-hydroxyiminomethyl]-4-(2-oxopropyl)-1H-pyrazine-2,3-dione
PubChem CID135732227
Molecular FormulaC8H9N3O4
Molecular Weight211.18 g/mol
Exact Mass211.06
IUPAC Name5-[(E)-hydroxyiminomethyl]-4-(2-oxopropyl)-1H-pyrazine-2,3-dione
SMILESCC(=O)Cn1c(/C=N/O)c[nH]c(=O)c1=O
InChIInChI=1S/C8H9N3O4/c1-5(12)4-11-6(3-10-15)2-9-7(13)8(11)14/h2-3,15H,4H2,1H3,(H,9,13)/b10-3+
InChIKeyHNEWGXYKYKRCSZ-XCVCLJGOSA-N
XLogP-1.07
TPSA104.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 5-1.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-4-(2-oxopropyl)-1H-pyrazine-2,3-dione
CID 18741244
5-[(Z)-hydroxyiminomethyl]-4-(2-oxopropyl)-1H-pyrazine-2,3-dione
CID 136602609

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-hydroxyiminomethyl]-4-(2-oxopropyl)-1H-pyrazine-2,3-dione?
The IUPAC name of 5-[(E)-hydroxyiminomethyl]-4-(2-oxopropyl)-1H-pyrazine-2,3-dione (CID 135732227) is 5-[(E)-hydroxyiminomethyl]-4-(2-oxopropyl)-1H-pyrazine-2,3-dione.
What is the SMILES notation for 5-[(E)-hydroxyiminomethyl]-4-(2-oxopropyl)-1H-pyrazine-2,3-dione?
The canonical SMILES for 5-[(E)-hydroxyiminomethyl]-4-(2-oxopropyl)-1H-pyrazine-2,3-dione is CC(=O)Cn1c(/C=N/O)c[nH]c(=O)c1=O.
What is the InChIKey of 5-[(E)-hydroxyiminomethyl]-4-(2-oxopropyl)-1H-pyrazine-2,3-dione?
The InChIKey is HNEWGXYKYKRCSZ-XCVCLJGOSA-N. The full InChI is InChI=1S/C8H9N3O4/c1-5(12)4-11-6(3-10-15)2-9-7(13)8(11)14/h2-3,15H,4H2,1H3,(H,9,13)/b10-3+.
What are the key properties of 5-[(E)-hydroxyiminomethyl]-4-(2-oxopropyl)-1H-pyrazine-2,3-dione?
5-[(E)-hydroxyiminomethyl]-4-(2-oxopropyl)-1H-pyrazine-2,3-dione has a molecular weight of 211.18 g/mol, XLogP of -1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-hydroxyiminomethyl]-4-(2-oxopropyl)-1H-pyrazine-2,3-dione is sourced from PubChem (CID 135732227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).