(5Z)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

C19H13N3O6 — CID 5292569

IUPAC(5Z)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCOc1ccc(-c2ccc(/C=C3\C(=O)NC(=O)C(C#N)=C3C)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H13N3O6/c1-10-14(18(23)21-19(24)15(10)9-20)7-12-4-6-17(28-12)13-5-3-11(27-2)8-16(13)22(25)26/h3-8H,1-2H3,(H,21,23,24)/b14-7-
InChIKeyBKQPJWFIKJMVSX-AUWJEWJLSA-N
MW379.33 g/mol
LogP2.74
Rot. Bonds4

About (5Z)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

(5Z)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 5292569) has the molecular formula C19H13N3O6 and a molecular weight of 379.33 g/mol. Its IUPAC name is (5Z)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5Z)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID5292569
Molecular FormulaC19H13N3O6
Molecular Weight379.33 g/mol
Exact Mass379.08
IUPAC Name(5Z)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCOc1ccc(-c2ccc(/C=C3\C(=O)NC(=O)C(C#N)=C3C)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H13N3O6/c1-10-14(18(23)21-19(24)15(10)9-20)7-12-4-6-17(28-12)13-5-3-11(27-2)8-16(13)22(25)26/h3-8H,1-2H3,(H,21,23,24)/b14-7-
InChIKeyBKQPJWFIKJMVSX-AUWJEWJLSA-N
XLogP2.74
TPSA135.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.33
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[5-(4-hydroxy-3-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 21230302
8-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione
CID 19656171
(5E)-1-(4-chlorophenyl)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1362929
(5Z)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1359205
2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
CID 4910648
(5Z)-5-[[5-(2-iodophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 50886157
2-[5-[(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
CID 3472759
(5Z)-4-methyl-5-[(5-naphthalen-1-ylfuran-2-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 7320602
2-(4-methoxy-2-nitrophenyl)-5-[(E)-2-nitroethenyl]furan
CID 40567403
(5Z)-1-butyl-4-methyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 50885724
(4E)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 46254816
(4Z)-1-(3,4-dichlorophenyl)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione
CID 1361974

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5Z)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 5292569) is (5Z)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5Z)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5Z)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is COc1ccc(-c2ccc(/C=C3\C(=O)NC(=O)C(C#N)=C3C)o2)c([N+](=O)[O-])c1.
What is the InChIKey of (5Z)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is BKQPJWFIKJMVSX-AUWJEWJLSA-N. The full InChI is InChI=1S/C19H13N3O6/c1-10-14(18(23)21-19(24)15(10)9-20)7-12-4-6-17(28-12)13-5-3-11(27-2)8-16(13)22(25)26/h3-8H,1-2H3,(H,21,23,24)/b14-7-.
What are the key properties of (5Z)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
(5Z)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 379.33 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 5292569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).