5-nitro-6-(4-nitrophenyl)-1H-pyrimidine-2,4-dione

C10H6N4O6 — CID 3616896

IUPAC5-nitro-6-(4-nitrophenyl)-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(-c2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C10H6N4O6/c15-9-8(14(19)20)7(11-10(16)12-9)5-1-3-6(4-2-5)13(17)18/h1-4H,(H2,11,12,15,16)
InChIKeyNKRJIWMILLGQSJ-UHFFFAOYSA-N
MW278.18 g/mol
LogP0.55
Rot. Bonds3

About 5-nitro-6-(4-nitrophenyl)-1H-pyrimidine-2,4-dione

5-nitro-6-(4-nitrophenyl)-1H-pyrimidine-2,4-dione (PubChem CID 3616896) has the molecular formula C10H6N4O6 and a molecular weight of 278.18 g/mol. Its IUPAC name is 5-nitro-6-(4-nitrophenyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-nitro-6-(4-nitrophenyl)-1H-pyrimidine-2,4-dione
PubChem CID3616896
Molecular FormulaC10H6N4O6
Molecular Weight278.18 g/mol
Exact Mass278.03
IUPAC Name5-nitro-6-(4-nitrophenyl)-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(-c2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C10H6N4O6/c15-9-8(14(19)20)7(11-10(16)12-9)5-1-3-6(4-2-5)13(17)18/h1-4H,(H2,11,12,15,16)
InChIKeyNKRJIWMILLGQSJ-UHFFFAOYSA-N
XLogP0.55
TPSA152.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.18
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

5-nitro-6-[2-[1-(4-nitrophenyl)pyrrol-2-yl]ethenyl]-1H-pyrimidine-2,4-dione
CID 5185960
6-(4-nitrophenyl)-1H-pyridin-2-one
CID 122200181
3-(4-nitrophenyl)-1H-pyridazin-6-one
CID 10921934
[4-[2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl] 4-nitrobenzoate
CID 3664919
7-nitro-1H-quinazoline-2,4-dione
CID 3398113
9-(4-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-5,7,11,13-tetrone
CID 44623462
2-(4-nitrophenyl)-1H-pyrimidin-6-one
CID 43654581
6-hydroxy-5-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-nitrophenyl)methyl]-1H-pyrimidine-2,4-dione
CID 32953032
6-[2-(4-bromophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 2941339
6-[2-(2,6-dichlorophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 2956574
3-(4-nitrophenyl)-1H-1,2,4-triazin-6-one
CID 70248032
1-nitro-4-(4-nitrophenyl)benzene;piperazine
CID 175101984

Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-(4-nitrophenyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-nitro-6-(4-nitrophenyl)-1H-pyrimidine-2,4-dione (CID 3616896) is 5-nitro-6-(4-nitrophenyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-nitro-6-(4-nitrophenyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-nitro-6-(4-nitrophenyl)-1H-pyrimidine-2,4-dione is O=c1[nH]c(-c2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c(=O)[nH]1.
What is the InChIKey of 5-nitro-6-(4-nitrophenyl)-1H-pyrimidine-2,4-dione?
The InChIKey is NKRJIWMILLGQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N4O6/c15-9-8(14(19)20)7(11-10(16)12-9)5-1-3-6(4-2-5)13(17)18/h1-4H,(H2,11,12,15,16).
What are the key properties of 5-nitro-6-(4-nitrophenyl)-1H-pyrimidine-2,4-dione?
5-nitro-6-(4-nitrophenyl)-1H-pyrimidine-2,4-dione has a molecular weight of 278.18 g/mol, XLogP of 0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-(4-nitrophenyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 3616896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).