2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate

C6H4N3O6- — CID 7175713

IUPAC2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate
SMILESO=C([O-])Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C6H5N3O6/c10-4(11)2-8-1-3(9(14)15)5(12)7-6(8)13/h1H,2H2,(H,10,11)(H,7,12,13)/p-1
InChIKeyYTIVWMOCZYRTFQ-UHFFFAOYSA-M
MW214.11 g/mol
LogP-2.81
Rot. Bonds3

About 2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate

2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate (PubChem CID 7175713) has the molecular formula C6H4N3O6- and a molecular weight of 214.11 g/mol. Its IUPAC name is 2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate.

Molecular Properties

Compound Name2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate
PubChem CID7175713
Molecular FormulaC6H4N3O6-
Molecular Weight214.11 g/mol
Exact Mass214.01
IUPAC Name2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate
SMILESO=C([O-])Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C6H5N3O6/c10-4(11)2-8-1-3(9(14)15)5(12)7-6(8)13/h1H,2H2,(H,10,11)(H,7,12,13)/p-1
InChIKeyYTIVWMOCZYRTFQ-UHFFFAOYSA-M
XLogP-2.81
TPSA138.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.11
LogP ≤ 5-2.81
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

5-nitro-1-(2-oxopentyl)pyrimidine-2,4-dione
CID 55238619
1-[2-(4-iodophenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione
CID 63800122
1-[2-(2-methylphenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione
CID 63801169
N-(3-methylbutyl)-2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetamide
CID 63811447
N-(2-methoxyethyl)-2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetamide
CID 63812427
5-nitro-1-(5-oxohexyl)pyrimidine-2,4-dione
CID 63800475
1-(3-chloroprop-2-enyl)-5-nitropyrimidine-2,4-dione
CID 78951342
1-(2-ethylbutyl)-5-nitropyrimidine-2,4-dione
CID 82925345
1-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione
CID 63800123
methyl 4-(5-nitro-2,4-dioxopyrimidin-1-yl)butanoate
CID 63799397
1-[2-(dimethylamino)ethyl]-5-nitropyrimidine-2,4-dione
CID 55238448
1-(2,2-dimethoxyethyl)-5-nitropyrimidine-2,4-dione
CID 66223217

Frequently Asked Questions

What is the IUPAC name of 2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate?
The IUPAC name of 2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate (CID 7175713) is 2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate.
What is the SMILES notation for 2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate?
The canonical SMILES for 2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate is O=C([O-])Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O.
What is the InChIKey of 2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate?
The InChIKey is YTIVWMOCZYRTFQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H5N3O6/c10-4(11)2-8-1-3(9(14)15)5(12)7-6(8)13/h1H,2H2,(H,10,11)(H,7,12,13)/p-1.
What are the key properties of 2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate?
2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate has a molecular weight of 214.11 g/mol, XLogP of -2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate is sourced from PubChem (CID 7175713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).