ethyl 4-(2,4,6-trioxo-1,3-diazinan-5-ylidene)chromene-2-carboxylate

C16H12N2O6 — CID 2293485

IUPACethyl 4-(2,4,6-trioxo-1,3-diazinan-5-ylidene)chromene-2-carboxylate
SMILESCCOC(=O)C1=CC(=C2C(=O)NC(=O)NC2=O)c2ccccc2O1
InChIInChI=1S/C16H12N2O6/c1-2-23-15(21)11-7-9(8-5-3-4-6-10(8)24-11)12-13(19)17-16(22)18-14(12)20/h3-7H,2H2,1H3,(H2,17,18,19,20,22)
InChIKeyRCIXBDOAQLQFFM-UHFFFAOYSA-N
MW328.28 g/mol
LogP0.65
Rot. Bonds2

About ethyl 4-(2,4,6-trioxo-1,3-diazinan-5-ylidene)chromene-2-carboxylate

ethyl 4-(2,4,6-trioxo-1,3-diazinan-5-ylidene)chromene-2-carboxylate (PubChem CID 2293485) has the molecular formula C16H12N2O6 and a molecular weight of 328.28 g/mol. Its IUPAC name is ethyl 4-(2,4,6-trioxo-1,3-diazinan-5-ylidene)chromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,4,6-trioxo-1,3-diazinan-5-ylidene)chromene-2-carboxylate
PubChem CID2293485
Molecular FormulaC16H12N2O6
Molecular Weight328.28 g/mol
Exact Mass328.07
IUPAC Nameethyl 4-(2,4,6-trioxo-1,3-diazinan-5-ylidene)chromene-2-carboxylate
SMILESCCOC(=O)C1=CC(=C2C(=O)NC(=O)NC2=O)c2ccccc2O1
InChIInChI=1S/C16H12N2O6/c1-2-23-15(21)11-7-9(8-5-3-4-6-10(8)24-11)12-13(19)17-16(22)18-14(12)20/h3-7H,2H2,1H3,(H2,17,18,19,20,22)
InChIKeyRCIXBDOAQLQFFM-UHFFFAOYSA-N
XLogP0.65
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,4,6-trioxo-1,3-diazinan-5-ylidene)chromene-2-carboxylate?
The IUPAC name of ethyl 4-(2,4,6-trioxo-1,3-diazinan-5-ylidene)chromene-2-carboxylate (CID 2293485) is ethyl 4-(2,4,6-trioxo-1,3-diazinan-5-ylidene)chromene-2-carboxylate.
What is the SMILES notation for ethyl 4-(2,4,6-trioxo-1,3-diazinan-5-ylidene)chromene-2-carboxylate?
The canonical SMILES for ethyl 4-(2,4,6-trioxo-1,3-diazinan-5-ylidene)chromene-2-carboxylate is CCOC(=O)C1=CC(=C2C(=O)NC(=O)NC2=O)c2ccccc2O1.
What is the InChIKey of ethyl 4-(2,4,6-trioxo-1,3-diazinan-5-ylidene)chromene-2-carboxylate?
The InChIKey is RCIXBDOAQLQFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O6/c1-2-23-15(21)11-7-9(8-5-3-4-6-10(8)24-11)12-13(19)17-16(22)18-14(12)20/h3-7H,2H2,1H3,(H2,17,18,19,20,22).
What are the key properties of ethyl 4-(2,4,6-trioxo-1,3-diazinan-5-ylidene)chromene-2-carboxylate?
ethyl 4-(2,4,6-trioxo-1,3-diazinan-5-ylidene)chromene-2-carboxylate has a molecular weight of 328.28 g/mol, XLogP of 0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,4,6-trioxo-1,3-diazinan-5-ylidene)chromene-2-carboxylate is sourced from PubChem (CID 2293485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).