1-butylpyrrole-2,5-dione;1H-pyrimidine-2,4-dione

C12H15N3O4 — CID 70159738

IUPAC1-butylpyrrole-2,5-dione;1H-pyrimidine-2,4-dione
SMILESCCCCN1C(=O)C=CC1=O.O=c1cc[nH]c(=O)[nH]1
InChIInChI=1S/C8H11NO2.C4H4N2O2/c1-2-3-6-9-7(10)4-5-8(9)11;7-3-1-2-5-4(8)6-3/h4-5H,2-3,6H2,1H3;1-2H,(H2,5,6,7,8)
InChIKeyCNOBOEUTLWSDME-UHFFFAOYSA-N
MW265.27 g/mol
LogP-0.23
Rot. Bonds3

About 1-butylpyrrole-2,5-dione;1H-pyrimidine-2,4-dione

1-butylpyrrole-2,5-dione;1H-pyrimidine-2,4-dione (PubChem CID 70159738) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 1-butylpyrrole-2,5-dione;1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-butylpyrrole-2,5-dione;1H-pyrimidine-2,4-dione
PubChem CID70159738
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name1-butylpyrrole-2,5-dione;1H-pyrimidine-2,4-dione
SMILESCCCCN1C(=O)C=CC1=O.O=c1cc[nH]c(=O)[nH]1
InChIInChI=1S/C8H11NO2.C4H4N2O2/c1-2-3-6-9-7(10)4-5-8(9)11;7-3-1-2-5-4(8)6-3/h4-5H,2-3,6H2,1H3;1-2H,(H2,5,6,7,8)
InChIKeyCNOBOEUTLWSDME-UHFFFAOYSA-N
XLogP-0.23
TPSA103.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butylpyrrole-2,5-dione;1H-pyrimidine-2,4-dione?
The IUPAC name of 1-butylpyrrole-2,5-dione;1H-pyrimidine-2,4-dione (CID 70159738) is 1-butylpyrrole-2,5-dione;1H-pyrimidine-2,4-dione.
What is the SMILES notation for 1-butylpyrrole-2,5-dione;1H-pyrimidine-2,4-dione?
The canonical SMILES for 1-butylpyrrole-2,5-dione;1H-pyrimidine-2,4-dione is CCCCN1C(=O)C=CC1=O.O=c1cc[nH]c(=O)[nH]1.
What is the InChIKey of 1-butylpyrrole-2,5-dione;1H-pyrimidine-2,4-dione?
The InChIKey is CNOBOEUTLWSDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2.C4H4N2O2/c1-2-3-6-9-7(10)4-5-8(9)11;7-3-1-2-5-4(8)6-3/h4-5H,2-3,6H2,1H3;1-2H,(H2,5,6,7,8).
What are the key properties of 1-butylpyrrole-2,5-dione;1H-pyrimidine-2,4-dione?
1-butylpyrrole-2,5-dione;1H-pyrimidine-2,4-dione has a molecular weight of 265.27 g/mol, XLogP of -0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylpyrrole-2,5-dione;1H-pyrimidine-2,4-dione is sourced from PubChem (CID 70159738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).