1-butyl-5-nitropyrimidine-2,4-dione

C8H11N3O4 — CID 63810648

IUPAC1-butyl-5-nitropyrimidine-2,4-dione
SMILESCCCCn1cc([N+](=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C8H11N3O4/c1-2-3-4-10-5-6(11(14)15)7(12)9-8(10)13/h5H,2-4H2,1H3,(H,9,12,13)
InChIKeyBIGVLIVVIVIBGE-UHFFFAOYSA-N
MW213.19 g/mol
LogP0.24
Rot. Bonds4

About 1-butyl-5-nitropyrimidine-2,4-dione

1-butyl-5-nitropyrimidine-2,4-dione (PubChem CID 63810648) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is 1-butyl-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-butyl-5-nitropyrimidine-2,4-dione
PubChem CID63810648
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Name1-butyl-5-nitropyrimidine-2,4-dione
SMILESCCCCn1cc([N+](=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C8H11N3O4/c1-2-3-4-10-5-6(11(14)15)7(12)9-8(10)13/h5H,2-4H2,1H3,(H,9,12,13)
InChIKeyBIGVLIVVIVIBGE-UHFFFAOYSA-N
XLogP0.24
TPSA98.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 50.24
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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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-nitropyrimidine-2,4-dione?
The IUPAC name of 1-butyl-5-nitropyrimidine-2,4-dione (CID 63810648) is 1-butyl-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1-butyl-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 1-butyl-5-nitropyrimidine-2,4-dione is CCCCn1cc([N+](=O)[O-])c(=O)[nH]c1=O.
What is the InChIKey of 1-butyl-5-nitropyrimidine-2,4-dione?
The InChIKey is BIGVLIVVIVIBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4/c1-2-3-4-10-5-6(11(14)15)7(12)9-8(10)13/h5H,2-4H2,1H3,(H,9,12,13).
What are the key properties of 1-butyl-5-nitropyrimidine-2,4-dione?
1-butyl-5-nitropyrimidine-2,4-dione has a molecular weight of 213.19 g/mol, XLogP of 0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 63810648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).