5-Ethyl-5-(3-nitrophenyl)pyrimidine-2,4,6(1H,3H,5H)-trione

HCID 12413633

Notes Reactions

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Basic information

CAS: 509-85-3
Standard SMILES: CCC1(c2cccc([N+](=O)[O-])c2)C(=O)NC(=O)NC1=O
InChIKey: OYMBMXUVZSXVPQ-UHFFFAOYSA-N
Molecular formula: C12H11N3O5
Average molar mass: 277.23 g/mol
Monoisotopic mass: 277.06987046

Names & identifiers

Preferred name: 5-Ethyl-5-(3-nitrophenyl)pyrimidine-2,4,6(1H,3H,5H)-trione
IUPAC: 5-ethyl-5-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione

Names & synonyms

509-85-35-ethyl-5-(3-nitrophenyl)-1,3-diazinane-2,4,6-trioneSCHEMBL11785221DTXSID504971235-Ethyl-5-(3-nitrophenyl)pyrimidine-2,4,6(1H,3H,5H)-trione5-ethyl-5-(m-nitrophenyl)barbituric acid

Database identifiers

CAS: 509-85-3
PubChem CID: 12413633
DTXSID: DTXSID50497123
Nikkaji: J917.619E

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 121 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 20
Formal charge: 0
Complexity: 450

Related reactions

1 records

New reaction record

HRID 1138682As reactantTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

Compound notes

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