5-nitro-1-(1,2,4-oxadiazol-3-ylmethyl)pyrimidine-2,4-dione

C7H5N5O5 — CID 63812106

IUPAC5-nitro-1-(1,2,4-oxadiazol-3-ylmethyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2ncon2)cc1[N+](=O)[O-]
InChIInChI=1S/C7H5N5O5/c13-6-4(12(15)16)1-11(7(14)9-6)2-5-8-3-17-10-5/h1,3H,2H2,(H,9,13,14)
InChIKeyVMYQNQXOMVZKAW-UHFFFAOYSA-N
MW239.15 g/mol
LogP-1.12
Rot. Bonds3

About 5-nitro-1-(1,2,4-oxadiazol-3-ylmethyl)pyrimidine-2,4-dione

5-nitro-1-(1,2,4-oxadiazol-3-ylmethyl)pyrimidine-2,4-dione (PubChem CID 63812106) has the molecular formula C7H5N5O5 and a molecular weight of 239.15 g/mol. Its IUPAC name is 5-nitro-1-(1,2,4-oxadiazol-3-ylmethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-nitro-1-(1,2,4-oxadiazol-3-ylmethyl)pyrimidine-2,4-dione
PubChem CID63812106
Molecular FormulaC7H5N5O5
Molecular Weight239.15 g/mol
Exact Mass239.03
IUPAC Name5-nitro-1-(1,2,4-oxadiazol-3-ylmethyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2ncon2)cc1[N+](=O)[O-]
InChIInChI=1S/C7H5N5O5/c13-6-4(12(15)16)1-11(7(14)9-6)2-5-8-3-17-10-5/h1,3H,2H2,(H,9,13,14)
InChIKeyVMYQNQXOMVZKAW-UHFFFAOYSA-N
XLogP-1.12
TPSA136.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.15
LogP ≤ 5-1.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-1-(1,2,4-oxadiazol-3-ylmethyl)pyrimidine-2,4-dione?
The IUPAC name of 5-nitro-1-(1,2,4-oxadiazol-3-ylmethyl)pyrimidine-2,4-dione (CID 63812106) is 5-nitro-1-(1,2,4-oxadiazol-3-ylmethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-nitro-1-(1,2,4-oxadiazol-3-ylmethyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-nitro-1-(1,2,4-oxadiazol-3-ylmethyl)pyrimidine-2,4-dione is O=c1[nH]c(=O)n(Cc2ncon2)cc1[N+](=O)[O-].
What is the InChIKey of 5-nitro-1-(1,2,4-oxadiazol-3-ylmethyl)pyrimidine-2,4-dione?
The InChIKey is VMYQNQXOMVZKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N5O5/c13-6-4(12(15)16)1-11(7(14)9-6)2-5-8-3-17-10-5/h1,3H,2H2,(H,9,13,14).
What are the key properties of 5-nitro-1-(1,2,4-oxadiazol-3-ylmethyl)pyrimidine-2,4-dione?
5-nitro-1-(1,2,4-oxadiazol-3-ylmethyl)pyrimidine-2,4-dione has a molecular weight of 239.15 g/mol, XLogP of -1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1-(1,2,4-oxadiazol-3-ylmethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 63812106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).