2,3-dioxo-3-(4-phenyl-1,3,5-triazin-2-yl)propanal

C12H7N3O3 — CID 174503573

IUPAC2,3-dioxo-3-(4-phenyl-1,3,5-triazin-2-yl)propanal
SMILESO=CC(=O)C(=O)c1ncnc(-c2ccccc2)n1
InChIInChI=1S/C12H7N3O3/c16-6-9(17)10(18)12-14-7-13-11(15-12)8-4-2-1-3-5-8/h1-7H
InChIKeyYFKFLDSNSATYGU-UHFFFAOYSA-N
MW241.21 g/mol
LogP0.49
Rot. Bonds4

About 2,3-dioxo-3-(4-phenyl-1,3,5-triazin-2-yl)propanal

2,3-dioxo-3-(4-phenyl-1,3,5-triazin-2-yl)propanal (PubChem CID 174503573) has the molecular formula C12H7N3O3 and a molecular weight of 241.21 g/mol. Its IUPAC name is 2,3-dioxo-3-(4-phenyl-1,3,5-triazin-2-yl)propanal.

Molecular Properties

Compound Name2,3-dioxo-3-(4-phenyl-1,3,5-triazin-2-yl)propanal
PubChem CID174503573
Molecular FormulaC12H7N3O3
Molecular Weight241.21 g/mol
Exact Mass241.05
IUPAC Name2,3-dioxo-3-(4-phenyl-1,3,5-triazin-2-yl)propanal
SMILESO=CC(=O)C(=O)c1ncnc(-c2ccccc2)n1
InChIInChI=1S/C12H7N3O3/c16-6-9(17)10(18)12-14-7-13-11(15-12)8-4-2-1-3-5-8/h1-7H
InChIKeyYFKFLDSNSATYGU-UHFFFAOYSA-N
XLogP0.49
TPSA89.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dioxo-3-(4-phenyl-1,3,5-triazin-2-yl)propanal?
The IUPAC name of 2,3-dioxo-3-(4-phenyl-1,3,5-triazin-2-yl)propanal (CID 174503573) is 2,3-dioxo-3-(4-phenyl-1,3,5-triazin-2-yl)propanal.
What is the SMILES notation for 2,3-dioxo-3-(4-phenyl-1,3,5-triazin-2-yl)propanal?
The canonical SMILES for 2,3-dioxo-3-(4-phenyl-1,3,5-triazin-2-yl)propanal is O=CC(=O)C(=O)c1ncnc(-c2ccccc2)n1.
What is the InChIKey of 2,3-dioxo-3-(4-phenyl-1,3,5-triazin-2-yl)propanal?
The InChIKey is YFKFLDSNSATYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O3/c16-6-9(17)10(18)12-14-7-13-11(15-12)8-4-2-1-3-5-8/h1-7H.
What are the key properties of 2,3-dioxo-3-(4-phenyl-1,3,5-triazin-2-yl)propanal?
2,3-dioxo-3-(4-phenyl-1,3,5-triazin-2-yl)propanal has a molecular weight of 241.21 g/mol, XLogP of 0.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dioxo-3-(4-phenyl-1,3,5-triazin-2-yl)propanal is sourced from PubChem (CID 174503573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).