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

C18H11N3O6 — CID 21230302

IUPAC(5Z)-5-[[5-(4-hydroxy-3-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)NC(=O)/C1=C\c1ccc(-c2ccc(O)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C18H11N3O6/c1-9-12(17(23)20-18(24)13(9)8-19)7-11-3-5-16(27-11)10-2-4-15(22)14(6-10)21(25)26/h2-7,22H,1H3,(H,20,23,24)/b12-7-
InChIKeyVXLZUTDSNFMQSE-GHXNOFRVSA-N
MW365.30 g/mol
LogP2.44
Rot. Bonds3

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

(5Z)-5-[[5-(4-hydroxy-3-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 21230302) has the molecular formula C18H11N3O6 and a molecular weight of 365.30 g/mol. Its IUPAC name is (5Z)-5-[[5-(4-hydroxy-3-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5Z)-5-[[5-(4-hydroxy-3-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID21230302
Molecular FormulaC18H11N3O6
Molecular Weight365.30 g/mol
Exact Mass365.06
IUPAC Name(5Z)-5-[[5-(4-hydroxy-3-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)NC(=O)/C1=C\c1ccc(-c2ccc(O)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C18H11N3O6/c1-9-12(17(23)20-18(24)13(9)8-19)7-11-3-5-16(27-11)10-2-4-15(22)14(6-10)21(25)26/h2-7,22H,1H3,(H,20,23,24)/b12-7-
InChIKeyVXLZUTDSNFMQSE-GHXNOFRVSA-N
XLogP2.44
TPSA146.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 52.44
H-Bond Donors ≤ 52
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-iodo-3-methylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 50886180
(5Z)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 5292569
(5E)-4-methyl-2,6-dioxo-5-[[5-(4-phenyldiazenylphenyl)furan-2-yl]methylidene]pyridine-3-carbonitrile
CID 50883764
4-methyl-2,6-dioxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]pyridine-3-carbonitrile
CID 3952279
5-[[5-(4-hydroxy-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 4597804
1,4-dimethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 1135088
(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 50887495
prop-2-enyl 2-chloro-5-[5-[(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
CID 3157079
2-[5-[(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
CID 3472759
benzyl 2-chloro-5-[5-[(E)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
CID 6264757
(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-4-methyl-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile
CID 50885414
(5Z)-5-[[5-(2-iodophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 50886157

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-(4-hydroxy-3-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5Z)-5-[[5-(4-hydroxy-3-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 21230302) is (5Z)-5-[[5-(4-hydroxy-3-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5Z)-5-[[5-(4-hydroxy-3-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5Z)-5-[[5-(4-hydroxy-3-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is CC1=C(C#N)C(=O)NC(=O)/C1=C\c1ccc(-c2ccc(O)c([N+](=O)[O-])c2)o1.
What is the InChIKey of (5Z)-5-[[5-(4-hydroxy-3-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is VXLZUTDSNFMQSE-GHXNOFRVSA-N. The full InChI is InChI=1S/C18H11N3O6/c1-9-12(17(23)20-18(24)13(9)8-19)7-11-3-5-16(27-11)10-2-4-15(22)14(6-10)21(25)26/h2-7,22H,1H3,(H,20,23,24)/b12-7-.
What are the key properties of (5Z)-5-[[5-(4-hydroxy-3-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
(5Z)-5-[[5-(4-hydroxy-3-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 365.30 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-(4-hydroxy-3-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 21230302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).