6-tert-butyl-5-nitro-1H-pyrimidine-2,4-dione

C8H11N3O4 — CID 56688776

IUPAC6-tert-butyl-5-nitro-1H-pyrimidine-2,4-dione
SMILESCC(C)(C)c1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C8H11N3O4/c1-8(2,3)5-4(11(14)15)6(12)10-7(13)9-5/h1-3H3,(H2,9,10,12,13)
InChIKeyZOIGXLMNFIXMCK-UHFFFAOYSA-N
MW213.19 g/mol
LogP0.27
Rot. Bonds1

About 6-tert-butyl-5-nitro-1H-pyrimidine-2,4-dione

6-tert-butyl-5-nitro-1H-pyrimidine-2,4-dione (PubChem CID 56688776) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is 6-tert-butyl-5-nitro-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-tert-butyl-5-nitro-1H-pyrimidine-2,4-dione
PubChem CID56688776
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Name6-tert-butyl-5-nitro-1H-pyrimidine-2,4-dione
SMILESCC(C)(C)c1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C8H11N3O4/c1-8(2,3)5-4(11(14)15)6(12)10-7(13)9-5/h1-3H3,(H2,9,10,12,13)
InChIKeyZOIGXLMNFIXMCK-UHFFFAOYSA-N
XLogP0.27
TPSA108.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 6-tert-butyl-5-nitro-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-tert-butyl-5-nitro-1H-pyrimidine-2,4-dione (CID 56688776) is 6-tert-butyl-5-nitro-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-tert-butyl-5-nitro-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-tert-butyl-5-nitro-1H-pyrimidine-2,4-dione is CC(C)(C)c1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-].
What is the InChIKey of 6-tert-butyl-5-nitro-1H-pyrimidine-2,4-dione?
The InChIKey is ZOIGXLMNFIXMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4/c1-8(2,3)5-4(11(14)15)6(12)10-7(13)9-5/h1-3H3,(H2,9,10,12,13).
What are the key properties of 6-tert-butyl-5-nitro-1H-pyrimidine-2,4-dione?
6-tert-butyl-5-nitro-1H-pyrimidine-2,4-dione has a molecular weight of 213.19 g/mol, XLogP of 0.27, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-5-nitro-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 56688776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).