1,3-dimethyl-5-[(4-oxochromen-3-yl)methylidene]-1,3-diazinane-2,4,6-trione

C16H12N2O5 — CID 3793733

IUPAC1,3-dimethyl-5-[(4-oxochromen-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2coc3ccccc3c2=O)C(=O)N(C)C1=O
InChIInChI=1S/C16H12N2O5/c1-17-14(20)11(15(21)18(2)16(17)22)7-9-8-23-12-6-4-3-5-10(12)13(9)19/h3-8H,1-2H3
InChIKeyRGZXMBNJAYUNJB-UHFFFAOYSA-N
MW312.28 g/mol
LogP1.23
Rot. Bonds1

About 1,3-dimethyl-5-[(4-oxochromen-3-yl)methylidene]-1,3-diazinane-2,4,6-trione

1,3-dimethyl-5-[(4-oxochromen-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 3793733) has the molecular formula C16H12N2O5 and a molecular weight of 312.28 g/mol. Its IUPAC name is 1,3-dimethyl-5-[(4-oxochromen-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dimethyl-5-[(4-oxochromen-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID3793733
Molecular FormulaC16H12N2O5
Molecular Weight312.28 g/mol
Exact Mass312.07
IUPAC Name1,3-dimethyl-5-[(4-oxochromen-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2coc3ccccc3c2=O)C(=O)N(C)C1=O
InChIInChI=1S/C16H12N2O5/c1-17-14(20)11(15(21)18(2)16(17)22)7-9-8-23-12-6-4-3-5-10(12)13(9)19/h3-8H,1-2H3
InChIKeyRGZXMBNJAYUNJB-UHFFFAOYSA-N
XLogP1.23
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'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 1,3-dimethyl-5-[(4-oxochromen-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-dimethyl-5-[(4-oxochromen-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 3793733) is 1,3-dimethyl-5-[(4-oxochromen-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dimethyl-5-[(4-oxochromen-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-dimethyl-5-[(4-oxochromen-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is CN1C(=O)C(=Cc2coc3ccccc3c2=O)C(=O)N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-5-[(4-oxochromen-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is RGZXMBNJAYUNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O5/c1-17-14(20)11(15(21)18(2)16(17)22)7-9-8-23-12-6-4-3-5-10(12)13(9)19/h3-8H,1-2H3.
What are the key properties of 1,3-dimethyl-5-[(4-oxochromen-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
1,3-dimethyl-5-[(4-oxochromen-3-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 312.28 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[(4-oxochromen-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3793733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).