1-(2-ethylbutyl)-5-nitropyrimidine-2,4-dione

C10H15N3O4 — CID 82925345

IUPAC1-(2-ethylbutyl)-5-nitropyrimidine-2,4-dione
SMILESCCC(CC)Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C10H15N3O4/c1-3-7(4-2)5-12-6-8(13(16)17)9(14)11-10(12)15/h6-7H,3-5H2,1-2H3,(H,11,14,15)
InChIKeyVKUVSYQOXJCLBS-UHFFFAOYSA-N
MW241.25 g/mol
LogP0.88
Rot. Bonds5

About 1-(2-ethylbutyl)-5-nitropyrimidine-2,4-dione

1-(2-ethylbutyl)-5-nitropyrimidine-2,4-dione (PubChem CID 82925345) has the molecular formula C10H15N3O4 and a molecular weight of 241.25 g/mol. Its IUPAC name is 1-(2-ethylbutyl)-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(2-ethylbutyl)-5-nitropyrimidine-2,4-dione
PubChem CID82925345
Molecular FormulaC10H15N3O4
Molecular Weight241.25 g/mol
Exact Mass241.11
IUPAC Name1-(2-ethylbutyl)-5-nitropyrimidine-2,4-dione
SMILESCCC(CC)Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C10H15N3O4/c1-3-7(4-2)5-12-6-8(13(16)17)9(14)11-10(12)15/h6-7H,3-5H2,1-2H3,(H,11,14,15)
InChIKeyVKUVSYQOXJCLBS-UHFFFAOYSA-N
XLogP0.88
TPSA98.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-(2,2-dimethoxyethyl)-5-nitropyrimidine-2,4-dione
CID 66223217
1-[2-(dimethylamino)ethyl]-5-nitropyrimidine-2,4-dione
CID 55238448
1-[2-(methylamino)ethyl]-5-nitropyrimidine-2,4-dione
CID 63799081
5-nitro-1-(2-oxopentyl)pyrimidine-2,4-dione
CID 55238619
2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate
CID 7175713
1-(3-chloroprop-2-enyl)-5-nitropyrimidine-2,4-dione
CID 78951342
5-nitro-1-(2-piperidin-1-ylethyl)pyrimidine-2,4-dione
CID 63810983
1-(3-methoxy-3-methylbutyl)-5-nitropyrimidine-2,4-dione
CID 103037337
5-nitro-1-(5-oxohexyl)pyrimidine-2,4-dione
CID 63800475
1-[(1-ethylpyrazol-4-yl)methyl]-5-nitropyrimidine-2,4-dione
CID 55240542
1-[(4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 63810824
1-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 63810817

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylbutyl)-5-nitropyrimidine-2,4-dione?
The IUPAC name of 1-(2-ethylbutyl)-5-nitropyrimidine-2,4-dione (CID 82925345) is 1-(2-ethylbutyl)-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1-(2-ethylbutyl)-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 1-(2-ethylbutyl)-5-nitropyrimidine-2,4-dione is CCC(CC)Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O.
What is the InChIKey of 1-(2-ethylbutyl)-5-nitropyrimidine-2,4-dione?
The InChIKey is VKUVSYQOXJCLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4/c1-3-7(4-2)5-12-6-8(13(16)17)9(14)11-10(12)15/h6-7H,3-5H2,1-2H3,(H,11,14,15).
What are the key properties of 1-(2-ethylbutyl)-5-nitropyrimidine-2,4-dione?
1-(2-ethylbutyl)-5-nitropyrimidine-2,4-dione has a molecular weight of 241.25 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylbutyl)-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 82925345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).