(5E)-4-methyl-2,6-dioxo-5-[[5-(4-phenyldiazenylphenyl)furan-2-yl]methylidene]pyridine-3-carbonitrile

C24H16N4O3 — CID 50883764

IUPAC(5E)-4-methyl-2,6-dioxo-5-[[5-(4-phenyldiazenylphenyl)furan-2-yl]methylidene]pyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)NC(=O)/C1=C/c1ccc(-c2ccc(/N=N/c3ccccc3)cc2)o1
InChIInChI=1S/C24H16N4O3/c1-15-20(23(29)26-24(30)21(15)14-25)13-19-11-12-22(31-19)16-7-9-18(10-8-16)28-27-17-5-3-2-4-6-17/h2-13H,1H3,(H,26,29,30)/b20-13+,28-27+
InChIKeyLIWFSSGVNNHWIJ-XZTRYBJTSA-N
MW408.42 g/mol
LogP5.24
Rot. Bonds4

About (5E)-4-methyl-2,6-dioxo-5-[[5-(4-phenyldiazenylphenyl)furan-2-yl]methylidene]pyridine-3-carbonitrile

(5E)-4-methyl-2,6-dioxo-5-[[5-(4-phenyldiazenylphenyl)furan-2-yl]methylidene]pyridine-3-carbonitrile (PubChem CID 50883764) has the molecular formula C24H16N4O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is (5E)-4-methyl-2,6-dioxo-5-[[5-(4-phenyldiazenylphenyl)furan-2-yl]methylidene]pyridine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-4-methyl-2,6-dioxo-5-[[5-(4-phenyldiazenylphenyl)furan-2-yl]methylidene]pyridine-3-carbonitrile
PubChem CID50883764
Molecular FormulaC24H16N4O3
Molecular Weight408.42 g/mol
Exact Mass408.12
IUPAC Name(5E)-4-methyl-2,6-dioxo-5-[[5-(4-phenyldiazenylphenyl)furan-2-yl]methylidene]pyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)NC(=O)/C1=C/c1ccc(-c2ccc(/N=N/c3ccccc3)cc2)o1
InChIInChI=1S/C24H16N4O3/c1-15-20(23(29)26-24(30)21(15)14-25)13-19-11-12-22(31-19)16-7-9-18(10-8-16)28-27-17-5-3-2-4-6-17/h2-13H,1H3,(H,26,29,30)/b20-13+,28-27+
InChIKeyLIWFSSGVNNHWIJ-XZTRYBJTSA-N
XLogP5.24
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.42
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[5-[(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
CID 3472759
(5Z)-5-[[5-(4-iodo-3-methylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 50886180
(5Z)-5-[[5-(2-iodophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 50886157
(5Z)-4-methyl-5-[(5-naphthalen-1-ylfuran-2-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 7320602
4-methyl-2,6-dioxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]pyridine-3-carbonitrile
CID 3952279
dibenzyl 5-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylate
CID 50886156
(5Z)-5-[[5-(4-hydroxy-3-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 21230302
benzyl 2-chloro-5-[5-[(E)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
CID 6264757
prop-2-enyl 2-chloro-5-[5-[(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
CID 3157079
(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 19111953
(5E)-1-benzyl-5-[[5-(4-iodophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 50887469
(5E)-1-[(2-chlorophenyl)methyl]-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19113361

Frequently Asked Questions

What is the IUPAC name of (5E)-4-methyl-2,6-dioxo-5-[[5-(4-phenyldiazenylphenyl)furan-2-yl]methylidene]pyridine-3-carbonitrile?
The IUPAC name of (5E)-4-methyl-2,6-dioxo-5-[[5-(4-phenyldiazenylphenyl)furan-2-yl]methylidene]pyridine-3-carbonitrile (CID 50883764) is (5E)-4-methyl-2,6-dioxo-5-[[5-(4-phenyldiazenylphenyl)furan-2-yl]methylidene]pyridine-3-carbonitrile.
What is the SMILES notation for (5E)-4-methyl-2,6-dioxo-5-[[5-(4-phenyldiazenylphenyl)furan-2-yl]methylidene]pyridine-3-carbonitrile?
The canonical SMILES for (5E)-4-methyl-2,6-dioxo-5-[[5-(4-phenyldiazenylphenyl)furan-2-yl]methylidene]pyridine-3-carbonitrile is CC1=C(C#N)C(=O)NC(=O)/C1=C/c1ccc(-c2ccc(/N=N/c3ccccc3)cc2)o1.
What is the InChIKey of (5E)-4-methyl-2,6-dioxo-5-[[5-(4-phenyldiazenylphenyl)furan-2-yl]methylidene]pyridine-3-carbonitrile?
The InChIKey is LIWFSSGVNNHWIJ-XZTRYBJTSA-N. The full InChI is InChI=1S/C24H16N4O3/c1-15-20(23(29)26-24(30)21(15)14-25)13-19-11-12-22(31-19)16-7-9-18(10-8-16)28-27-17-5-3-2-4-6-17/h2-13H,1H3,(H,26,29,30)/b20-13+,28-27+.
What are the key properties of (5E)-4-methyl-2,6-dioxo-5-[[5-(4-phenyldiazenylphenyl)furan-2-yl]methylidene]pyridine-3-carbonitrile?
(5E)-4-methyl-2,6-dioxo-5-[[5-(4-phenyldiazenylphenyl)furan-2-yl]methylidene]pyridine-3-carbonitrile has a molecular weight of 408.42 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-4-methyl-2,6-dioxo-5-[[5-(4-phenyldiazenylphenyl)furan-2-yl]methylidene]pyridine-3-carbonitrile is sourced from PubChem (CID 50883764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).