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

C18H11N3O5 — CID 18530673

IUPAC(5Z)-4-methyl-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)NC(=O)/C1=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C18H11N3O5/c1-10-14(17(22)20-18(23)15(10)9-19)8-13-5-6-16(26-13)11-3-2-4-12(7-11)21(24)25/h2-8H,1H3,(H,20,22,23)/b14-8-
InChIKeyWRFRDWRLVGXRDZ-ZSOIEALJSA-N
MW349.30 g/mol
LogP2.73
Rot. Bonds3

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

(5Z)-4-methyl-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile (PubChem CID 18530673) has the molecular formula C18H11N3O5 and a molecular weight of 349.30 g/mol. Its IUPAC name is (5Z)-4-methyl-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5Z)-4-methyl-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
PubChem CID18530673
Molecular FormulaC18H11N3O5
Molecular Weight349.30 g/mol
Exact Mass349.07
IUPAC Name(5Z)-4-methyl-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)NC(=O)/C1=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C18H11N3O5/c1-10-14(17(22)20-18(23)15(10)9-19)8-13-5-6-16(26-13)11-3-2-4-12(7-11)21(24)25/h2-8H,1H3,(H,20,22,23)/b14-8-
InChIKeyWRFRDWRLVGXRDZ-ZSOIEALJSA-N
XLogP2.73
TPSA126.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.30
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (5Z)-4-methyl-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5Z)-4-methyl-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile (CID 18530673) is (5Z)-4-methyl-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5Z)-4-methyl-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5Z)-4-methyl-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile is CC1=C(C#N)C(=O)NC(=O)/C1=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of (5Z)-4-methyl-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is WRFRDWRLVGXRDZ-ZSOIEALJSA-N. The full InChI is InChI=1S/C18H11N3O5/c1-10-14(17(22)20-18(23)15(10)9-19)8-13-5-6-16(26-13)11-3-2-4-12(7-11)21(24)25/h2-8H,1H3,(H,20,22,23)/b14-8-.
What are the key properties of (5Z)-4-methyl-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile?
(5Z)-4-methyl-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 349.30 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-4-methyl-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 18530673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).