3-(3-benzoyl-2,4-dioxopyrimidin-1-yl)propanal

C14H12N2O4 — CID 170428858

IUPAC3-(3-benzoyl-2,4-dioxopyrimidin-1-yl)propanal
SMILESO=CCCn1ccc(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C14H12N2O4/c17-10-4-8-15-9-7-12(18)16(14(15)20)13(19)11-5-2-1-3-6-11/h1-3,5-7,9-10H,4,8H2
InChIKeyQTQWXQJFMDOGDP-UHFFFAOYSA-N
MW272.26 g/mol
LogP0.29
Rot. Bonds4

About 3-(3-benzoyl-2,4-dioxopyrimidin-1-yl)propanal

3-(3-benzoyl-2,4-dioxopyrimidin-1-yl)propanal (PubChem CID 170428858) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is 3-(3-benzoyl-2,4-dioxopyrimidin-1-yl)propanal.

Molecular Properties

Compound Name3-(3-benzoyl-2,4-dioxopyrimidin-1-yl)propanal
PubChem CID170428858
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name3-(3-benzoyl-2,4-dioxopyrimidin-1-yl)propanal
SMILESO=CCCn1ccc(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C14H12N2O4/c17-10-4-8-15-9-7-12(18)16(14(15)20)13(19)11-5-2-1-3-6-11/h1-3,5-7,9-10H,4,8H2
InChIKeyQTQWXQJFMDOGDP-UHFFFAOYSA-N
XLogP0.29
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-benzoyl-2,4-dioxopyrimidin-1-yl)propanal?
The IUPAC name of 3-(3-benzoyl-2,4-dioxopyrimidin-1-yl)propanal (CID 170428858) is 3-(3-benzoyl-2,4-dioxopyrimidin-1-yl)propanal.
What is the SMILES notation for 3-(3-benzoyl-2,4-dioxopyrimidin-1-yl)propanal?
The canonical SMILES for 3-(3-benzoyl-2,4-dioxopyrimidin-1-yl)propanal is O=CCCn1ccc(=O)n(C(=O)c2ccccc2)c1=O.
What is the InChIKey of 3-(3-benzoyl-2,4-dioxopyrimidin-1-yl)propanal?
The InChIKey is QTQWXQJFMDOGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c17-10-4-8-15-9-7-12(18)16(14(15)20)13(19)11-5-2-1-3-6-11/h1-3,5-7,9-10H,4,8H2.
What are the key properties of 3-(3-benzoyl-2,4-dioxopyrimidin-1-yl)propanal?
3-(3-benzoyl-2,4-dioxopyrimidin-1-yl)propanal has a molecular weight of 272.26 g/mol, XLogP of 0.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzoyl-2,4-dioxopyrimidin-1-yl)propanal is sourced from PubChem (CID 170428858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).