5-nitro-1-(2-oxopentyl)pyrimidine-2,4-dione

C9H11N3O5 — CID 55238619

IUPAC5-nitro-1-(2-oxopentyl)pyrimidine-2,4-dione
SMILESCCCC(=O)Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C9H11N3O5/c1-2-3-6(13)4-11-5-7(12(16)17)8(14)10-9(11)15/h5H,2-4H2,1H3,(H,10,14,15)
InChIKeyXNYWXDHUQOGXJW-UHFFFAOYSA-N
MW241.20 g/mol
LogP-0.19
Rot. Bonds5

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

5-nitro-1-(2-oxopentyl)pyrimidine-2,4-dione (PubChem CID 55238619) has the molecular formula C9H11N3O5 and a molecular weight of 241.20 g/mol. Its IUPAC name is 5-nitro-1-(2-oxopentyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-nitro-1-(2-oxopentyl)pyrimidine-2,4-dione
PubChem CID55238619
Molecular FormulaC9H11N3O5
Molecular Weight241.20 g/mol
Exact Mass241.07
IUPAC Name5-nitro-1-(2-oxopentyl)pyrimidine-2,4-dione
SMILESCCCC(=O)Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C9H11N3O5/c1-2-3-6(13)4-11-5-7(12(16)17)8(14)10-9(11)15/h5H,2-4H2,1H3,(H,10,14,15)
InChIKeyXNYWXDHUQOGXJW-UHFFFAOYSA-N
XLogP-0.19
TPSA115.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
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

2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate
CID 7175713
5-ethyl-1-(2-oxopentyl)pyrimidine-2,4-dione
CID 66329519
5-nitro-1-(5-oxohexyl)pyrimidine-2,4-dione
CID 63800475
1-(2-ethylbutyl)-5-nitropyrimidine-2,4-dione
CID 82925345
methyl 4-(5-nitro-2,4-dioxopyrimidin-1-yl)butanoate
CID 63799397
N-(2-methoxyethyl)-2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetamide
CID 63812427
N-(3-methylbutyl)-2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetamide
CID 63811447
1-[2-(2-methylphenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione
CID 63801169
1-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione
CID 63800123
1-[2-(4-iodophenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione
CID 63800122
1-[2-(dimethylamino)ethyl]-5-nitropyrimidine-2,4-dione
CID 55238448
1-[2-(methylamino)ethyl]-5-nitropyrimidine-2,4-dione
CID 63799081

Frequently Asked Questions

What is the IUPAC name of 5-nitro-1-(2-oxopentyl)pyrimidine-2,4-dione?
The IUPAC name of 5-nitro-1-(2-oxopentyl)pyrimidine-2,4-dione (CID 55238619) is 5-nitro-1-(2-oxopentyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-nitro-1-(2-oxopentyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-nitro-1-(2-oxopentyl)pyrimidine-2,4-dione is CCCC(=O)Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O.
What is the InChIKey of 5-nitro-1-(2-oxopentyl)pyrimidine-2,4-dione?
The InChIKey is XNYWXDHUQOGXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O5/c1-2-3-6(13)4-11-5-7(12(16)17)8(14)10-9(11)15/h5H,2-4H2,1H3,(H,10,14,15).
What are the key properties of 5-nitro-1-(2-oxopentyl)pyrimidine-2,4-dione?
5-nitro-1-(2-oxopentyl)pyrimidine-2,4-dione has a molecular weight of 241.20 g/mol, XLogP of -0.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1-(2-oxopentyl)pyrimidine-2,4-dione is sourced from PubChem (CID 55238619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).