2,4,6-trioxo-1,3-diphenyl-1,3-diazinane-5-carbaldehyde

C17H12N2O4 — CID 2784820

IUPAC2,4,6-trioxo-1,3-diphenyl-1,3-diazinane-5-carbaldehyde
SMILESO=CC1C(=O)N(c2ccccc2)C(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C17H12N2O4/c20-11-14-15(21)18(12-7-3-1-4-8-12)17(23)19(16(14)22)13-9-5-2-6-10-13/h1-11,14H
InChIKeyJWMKYRMLCUHXTP-UHFFFAOYSA-N
MW308.29 g/mol
LogP2.00
Rot. Bonds3

About 2,4,6-trioxo-1,3-diphenyl-1,3-diazinane-5-carbaldehyde

2,4,6-trioxo-1,3-diphenyl-1,3-diazinane-5-carbaldehyde (PubChem CID 2784820) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is 2,4,6-trioxo-1,3-diphenyl-1,3-diazinane-5-carbaldehyde.

Molecular Properties

Compound Name2,4,6-trioxo-1,3-diphenyl-1,3-diazinane-5-carbaldehyde
PubChem CID2784820
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC Name2,4,6-trioxo-1,3-diphenyl-1,3-diazinane-5-carbaldehyde
SMILESO=CC1C(=O)N(c2ccccc2)C(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C17H12N2O4/c20-11-14-15(21)18(12-7-3-1-4-8-12)17(23)19(16(14)22)13-9-5-2-6-10-13/h1-11,14H
InChIKeyJWMKYRMLCUHXTP-UHFFFAOYSA-N
XLogP2.00
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trioxo-1,3-diphenyl-1,3-diazinane-5-carbaldehyde?
The IUPAC name of 2,4,6-trioxo-1,3-diphenyl-1,3-diazinane-5-carbaldehyde (CID 2784820) is 2,4,6-trioxo-1,3-diphenyl-1,3-diazinane-5-carbaldehyde.
What is the SMILES notation for 2,4,6-trioxo-1,3-diphenyl-1,3-diazinane-5-carbaldehyde?
The canonical SMILES for 2,4,6-trioxo-1,3-diphenyl-1,3-diazinane-5-carbaldehyde is O=CC1C(=O)N(c2ccccc2)C(=O)N(c2ccccc2)C1=O.
What is the InChIKey of 2,4,6-trioxo-1,3-diphenyl-1,3-diazinane-5-carbaldehyde?
The InChIKey is JWMKYRMLCUHXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4/c20-11-14-15(21)18(12-7-3-1-4-8-12)17(23)19(16(14)22)13-9-5-2-6-10-13/h1-11,14H.
What are the key properties of 2,4,6-trioxo-1,3-diphenyl-1,3-diazinane-5-carbaldehyde?
2,4,6-trioxo-1,3-diphenyl-1,3-diazinane-5-carbaldehyde has a molecular weight of 308.29 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trioxo-1,3-diphenyl-1,3-diazinane-5-carbaldehyde is sourced from PubChem (CID 2784820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).