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

C10H6N4O6 — CID 12988764

IUPAC5-nitro-1-(3-nitrophenyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H6N4O6/c15-9-8(14(19)20)5-12(10(16)11-9)6-2-1-3-7(4-6)13(17)18/h1-5H,(H,11,15,16)
InChIKeyASUSSOUSSAQAAP-UHFFFAOYSA-N
MW278.18 g/mol
LogP0.34
Rot. Bonds3

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

5-nitro-1-(3-nitrophenyl)pyrimidine-2,4-dione (PubChem CID 12988764) has the molecular formula C10H6N4O6 and a molecular weight of 278.18 g/mol. Its IUPAC name is 5-nitro-1-(3-nitrophenyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-nitro-1-(3-nitrophenyl)pyrimidine-2,4-dione
PubChem CID12988764
Molecular FormulaC10H6N4O6
Molecular Weight278.18 g/mol
Exact Mass278.03
IUPAC Name5-nitro-1-(3-nitrophenyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H6N4O6/c15-9-8(14(19)20)5-12(10(16)11-9)6-2-1-3-7(4-6)13(17)18/h1-5H,(H,11,15,16)
InChIKeyASUSSOUSSAQAAP-UHFFFAOYSA-N
XLogP0.34
TPSA141.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.18
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

6-hydroxy-5-methyl-1-(3-nitrophenyl)pyrimidine-2,4-dione
CID 112599075
1-(3-nitrophenyl)-3-phenylimidazol-2-one
CID 102084905
2,6-bis(3-nitrophenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 635208
4-hydroxy-3-(3-nitrophenyl)-1H-imidazol-2-one
CID 90721926
5-fluoro-1-[(3-nitrophenyl)methyl]pyrimidine-2,4-dione
CID 91623257
1-[(3-chlorophenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 63811437
1-[(3-fluorophenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 63810003
1-(3-nitrophenyl)azetidine
CID 58663764
1-(3-nitrophenyl)pyrrolidine
CID 698267
5,5-dimethyl-2-(3-nitrophenyl)-1,2,4-triazolidin-3-one
CID 134100301
2-methyl-1-(3-nitrophenyl)imidazole
CID 59199671
1-(3-nitrophenyl)piperazine
CID 2760216

Frequently Asked Questions

What is the IUPAC name of 5-nitro-1-(3-nitrophenyl)pyrimidine-2,4-dione?
The IUPAC name of 5-nitro-1-(3-nitrophenyl)pyrimidine-2,4-dione (CID 12988764) is 5-nitro-1-(3-nitrophenyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-nitro-1-(3-nitrophenyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-nitro-1-(3-nitrophenyl)pyrimidine-2,4-dione is O=c1[nH]c(=O)n(-c2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-].
What is the InChIKey of 5-nitro-1-(3-nitrophenyl)pyrimidine-2,4-dione?
The InChIKey is ASUSSOUSSAQAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N4O6/c15-9-8(14(19)20)5-12(10(16)11-9)6-2-1-3-7(4-6)13(17)18/h1-5H,(H,11,15,16).
What are the key properties of 5-nitro-1-(3-nitrophenyl)pyrimidine-2,4-dione?
5-nitro-1-(3-nitrophenyl)pyrimidine-2,4-dione has a molecular weight of 278.18 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1-(3-nitrophenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 12988764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).