4-[5-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzonitrile

C22H13N3O4 — CID 6517121

IUPAC4-[5-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(/C=C3\C(=O)NC(=O)N(c4ccccc4)C3=O)o2)cc1
InChIInChI=1S/C22H13N3O4/c23-13-14-6-8-15(9-7-14)19-11-10-17(29-19)12-18-20(26)24-22(28)25(21(18)27)16-4-2-1-3-5-16/h1-12H,(H,24,26,28)/b18-12+
InChIKeyBNFCYBWCLNASPQ-LDADJPATSA-N
MW383.36 g/mol
LogP3.48
Rot. Bonds3

About 4-[5-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzonitrile

4-[5-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzonitrile (PubChem CID 6517121) has the molecular formula C22H13N3O4 and a molecular weight of 383.36 g/mol. Its IUPAC name is 4-[5-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzonitrile
PubChem CID6517121
Molecular FormulaC22H13N3O4
Molecular Weight383.36 g/mol
Exact Mass383.09
IUPAC Name4-[5-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(/C=C3\C(=O)NC(=O)N(c4ccccc4)C3=O)o2)cc1
InChIInChI=1S/C22H13N3O4/c23-13-14-6-8-15(9-7-14)19-11-10-17(29-19)12-18-20(26)24-22(28)25(21(18)27)16-4-2-1-3-5-16/h1-12H,(H,24,26,28)/b18-12+
InChIKeyBNFCYBWCLNASPQ-LDADJPATSA-N
XLogP3.48
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 53.48
H-Bond Donors ≤ 51
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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Related Compounds

4-[5-[(E)-(2,4,6-trioxo-1-pyridin-4-yl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzonitrile
CID 126398981
methyl 4-[5-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 96885762
4-[5-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile
CID 126228160
(5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126017539
1-(4-chlorophenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3592544
4-[5-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile
CID 1280099
(5E)-1-(4-butan-2-ylphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 56726996
1-(4-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1109592
1-(3-chloro-4-methylphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3750689
4-[5-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 1270258
(5Z)-1-(3-chloro-4-methoxyphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6082178
(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2208474

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzonitrile?
The IUPAC name of 4-[5-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzonitrile (CID 6517121) is 4-[5-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzonitrile?
The canonical SMILES for 4-[5-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzonitrile is N#Cc1ccc(-c2ccc(/C=C3\C(=O)NC(=O)N(c4ccccc4)C3=O)o2)cc1.
What is the InChIKey of 4-[5-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzonitrile?
The InChIKey is BNFCYBWCLNASPQ-LDADJPATSA-N. The full InChI is InChI=1S/C22H13N3O4/c23-13-14-6-8-15(9-7-14)19-11-10-17(29-19)12-18-20(26)24-22(28)25(21(18)27)16-4-2-1-3-5-16/h1-12H,(H,24,26,28)/b18-12+.
What are the key properties of 4-[5-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzonitrile?
4-[5-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzonitrile has a molecular weight of 383.36 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzonitrile is sourced from PubChem (CID 6517121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).