1-nitropyrimidine-2,4-dione

C4H3N3O4 — CID 15310346

IUPAC1-nitropyrimidine-2,4-dione
SMILESO=c1ccn([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C4H3N3O4/c8-3-1-2-6(7(10)11)4(9)5-3/h1-2H,(H,5,8,9)
InChIKeyZTGWXXOUUKHQLW-UHFFFAOYSA-N
MW157.09 g/mol
LogP-1.42
Rot. Bonds1

About 1-nitropyrimidine-2,4-dione

1-nitropyrimidine-2,4-dione (PubChem CID 15310346) has the molecular formula C4H3N3O4 and a molecular weight of 157.09 g/mol. Its IUPAC name is 1-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-nitropyrimidine-2,4-dione
PubChem CID15310346
Molecular FormulaC4H3N3O4
Molecular Weight157.09 g/mol
Exact Mass157.01
IUPAC Name1-nitropyrimidine-2,4-dione
SMILESO=c1ccn([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C4H3N3O4/c8-3-1-2-6(7(10)11)4(9)5-3/h1-2H,(H,5,8,9)
InChIKeyZTGWXXOUUKHQLW-UHFFFAOYSA-N
XLogP-1.42
TPSA98.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.09
LogP ≤ 5-1.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Amino-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 5743371
2,4(1H,3H)-Pyrimidinedione, nitro-
CID 151358
1-Methyl-3-nitropyrimidine-2,4-dione
CID 10702311
Dimethylaminouracil
CID 17841434
1-Nitrosopyrimidine-2,4-dione
CID 53808653
1-(2,4-Dioxopyrimidin-1-yl)pyrimidine-2,4-dione
CID 90742304
Azidouracil
CID 129677108
N-(2,4-dioxopyrimidin-1-yl)nitrous amide
CID 53758421
1-(Aminodiazenyl)pyrimidine-2,4-dione
CID 54335185
1-[(2,4-Dioxopyrimidin-1-yl)diazenyl]pyrimidine-2,4-dione
CID 54467840
1-Ethenyl-3-nitropyrimidine-2,4-dione
CID 69181062
3-Ethenyl-1-nitropyrimidine-2,4-dione
CID 69181065

Frequently Asked Questions

What is the IUPAC name of 1-nitropyrimidine-2,4-dione?
The IUPAC name of 1-nitropyrimidine-2,4-dione (CID 15310346) is 1-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1-nitropyrimidine-2,4-dione?
The canonical SMILES for 1-nitropyrimidine-2,4-dione is O=c1ccn([N+](=O)[O-])c(=O)[nH]1.
What is the InChIKey of 1-nitropyrimidine-2,4-dione?
The InChIKey is ZTGWXXOUUKHQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3N3O4/c8-3-1-2-6(7(10)11)4(9)5-3/h1-2H,(H,5,8,9).
What are the key properties of 1-nitropyrimidine-2,4-dione?
1-nitropyrimidine-2,4-dione has a molecular weight of 157.09 g/mol, XLogP of -1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitropyrimidine-2,4-dione is sourced from PubChem (CID 15310346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).