5-(5-oxochrysen-6-ylidene)-1,3-diazinane-2,4,6-trione

C22H12N2O4 — CID 68897410

IUPAC5-(5-oxochrysen-6-ylidene)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=C2C(=O)c3c(ccc4ccccc34)-c3ccccc32)C(=O)N1
InChIInChI=1S/C22H12N2O4/c25-19-16-12-6-2-1-5-11(12)9-10-15(16)13-7-3-4-8-14(13)17(19)18-20(26)23-22(28)24-21(18)27/h1-10H,(H2,23,24,26,27,28)
InChIKeyFZRHZDVVSRMNJU-UHFFFAOYSA-N
MW368.35 g/mol
LogP2.82
Rot. Bonds

About 5-(5-oxochrysen-6-ylidene)-1,3-diazinane-2,4,6-trione

5-(5-oxochrysen-6-ylidene)-1,3-diazinane-2,4,6-trione (PubChem CID 68897410) has the molecular formula C22H12N2O4 and a molecular weight of 368.35 g/mol. Its IUPAC name is 5-(5-oxochrysen-6-ylidene)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(5-oxochrysen-6-ylidene)-1,3-diazinane-2,4,6-trione
PubChem CID68897410
Molecular FormulaC22H12N2O4
Molecular Weight368.35 g/mol
Exact Mass368.08
IUPAC Name5-(5-oxochrysen-6-ylidene)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=C2C(=O)c3c(ccc4ccccc34)-c3ccccc32)C(=O)N1
InChIInChI=1S/C22H12N2O4/c25-19-16-12-6-2-1-5-11(12)9-10-15(16)13-7-3-4-8-14(13)17(19)18-20(26)23-22(28)24-21(18)27/h1-10H,(H2,23,24,26,27,28)
InChIKeyFZRHZDVVSRMNJU-UHFFFAOYSA-N
XLogP2.82
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-(5-oxochrysen-6-ylidene)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(5-oxochrysen-6-ylidene)-1,3-diazinane-2,4,6-trione (CID 68897410) is 5-(5-oxochrysen-6-ylidene)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(5-oxochrysen-6-ylidene)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(5-oxochrysen-6-ylidene)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=C2C(=O)c3c(ccc4ccccc34)-c3ccccc32)C(=O)N1.
What is the InChIKey of 5-(5-oxochrysen-6-ylidene)-1,3-diazinane-2,4,6-trione?
The InChIKey is FZRHZDVVSRMNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N2O4/c25-19-16-12-6-2-1-5-11(12)9-10-15(16)13-7-3-4-8-14(13)17(19)18-20(26)23-22(28)24-21(18)27/h1-10H,(H2,23,24,26,27,28).
What are the key properties of 5-(5-oxochrysen-6-ylidene)-1,3-diazinane-2,4,6-trione?
5-(5-oxochrysen-6-ylidene)-1,3-diazinane-2,4,6-trione has a molecular weight of 368.35 g/mol, XLogP of 2.82, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-oxochrysen-6-ylidene)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 68897410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).