6-(3,4-dimethoxyphenyl)-4-(5-nitrofuran-2-yl)-2-oxo-1H-pyridine-3-carbonitrile

C18H13N3O6 — CID 19657141

IUPAC6-(3,4-dimethoxyphenyl)-4-(5-nitrofuran-2-yl)-2-oxo-1H-pyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(-c3ccc([N+](=O)[O-])o3)c(C#N)c(=O)[nH]2)cc1OC
InChIInChI=1S/C18H13N3O6/c1-25-15-4-3-10(7-16(15)26-2)13-8-11(12(9-19)18(22)20-13)14-5-6-17(27-14)21(23)24/h3-8H,1-2H3,(H,20,22)
InChIKeyHTABJSCMJMPNDB-UHFFFAOYSA-N
MW367.32 g/mol
LogP3.10
Rot. Bonds5

About 6-(3,4-dimethoxyphenyl)-4-(5-nitrofuran-2-yl)-2-oxo-1H-pyridine-3-carbonitrile

6-(3,4-dimethoxyphenyl)-4-(5-nitrofuran-2-yl)-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 19657141) has the molecular formula C18H13N3O6 and a molecular weight of 367.32 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-4-(5-nitrofuran-2-yl)-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-4-(5-nitrofuran-2-yl)-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID19657141
Molecular FormulaC18H13N3O6
Molecular Weight367.32 g/mol
Exact Mass367.08
IUPAC Name6-(3,4-dimethoxyphenyl)-4-(5-nitrofuran-2-yl)-2-oxo-1H-pyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(-c3ccc([N+](=O)[O-])o3)c(C#N)c(=O)[nH]2)cc1OC
InChIInChI=1S/C18H13N3O6/c1-25-15-4-3-10(7-16(15)26-2)13-8-11(12(9-19)18(22)20-13)14-5-6-17(27-14)21(23)24/h3-8H,1-2H3,(H,20,22)
InChIKeyHTABJSCMJMPNDB-UHFFFAOYSA-N
XLogP3.10
TPSA131.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_E(4)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(4-nitrophenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile
CID 19656837
4-(4-hydroxy-3-methoxyphenyl)-6-(4-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 19656503
4-(5-methylfuran-2-yl)-6-naphthalen-2-yl-2-oxo-1H-pyridine-3-carbonitrile
CID 133064841
6-(3,4-dichlorophenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile
CID 19656829
4,6-bis(3-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 19656735
2-amino-4-[3-methoxy-4-(4-nitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394466
4-[3-methoxy-4-[(4-methyl-2-nitrophenyl)methoxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586012
4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 2825970
6-(3,4-dichlorophenyl)-4-(2,4-dimethoxyphenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 19657202
6-(4-aminophenyl)-4-(4-methoxyphenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 19656714
6-(3,4-dichlorophenyl)-4-(4-methoxyphenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 1475472
4-(4-bromo-5-methylthiophen-2-yl)-6-(4-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 19656686

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyphenyl)-4-(5-nitrofuran-2-yl)-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-4-(5-nitrofuran-2-yl)-2-oxo-1H-pyridine-3-carbonitrile (CID 19657141) is 6-(3,4-dimethoxyphenyl)-4-(5-nitrofuran-2-yl)-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-4-(5-nitrofuran-2-yl)-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-4-(5-nitrofuran-2-yl)-2-oxo-1H-pyridine-3-carbonitrile is COc1ccc(-c2cc(-c3ccc([N+](=O)[O-])o3)c(C#N)c(=O)[nH]2)cc1OC.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-4-(5-nitrofuran-2-yl)-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is HTABJSCMJMPNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O6/c1-25-15-4-3-10(7-16(15)26-2)13-8-11(12(9-19)18(22)20-13)14-5-6-17(27-14)21(23)24/h3-8H,1-2H3,(H,20,22).
What are the key properties of 6-(3,4-dimethoxyphenyl)-4-(5-nitrofuran-2-yl)-2-oxo-1H-pyridine-3-carbonitrile?
6-(3,4-dimethoxyphenyl)-4-(5-nitrofuran-2-yl)-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 367.32 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyphenyl)-4-(5-nitrofuran-2-yl)-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 19657141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).