6-[(E)-2-[5-(2-chlorophenyl)furan-2-yl]ethenyl]-4-(methoxymethyl)-5-nitro-2-oxo-1H-pyridine-3-carbonitrile

C20H14ClN3O5 — CID 6047166

IUPAC6-[(E)-2-[5-(2-chlorophenyl)furan-2-yl]ethenyl]-4-(methoxymethyl)-5-nitro-2-oxo-1H-pyridine-3-carbonitrile
SMILESCOCc1c([N+](=O)[O-])c(/C=C/c2ccc(-c3ccccc3Cl)o2)[nH]c(=O)c1C#N
InChIInChI=1S/C20H14ClN3O5/c1-28-11-15-14(10-22)20(25)23-17(19(15)24(26)27)8-6-12-7-9-18(29-12)13-4-2-3-5-16(13)21/h2-9H,11H2,1H3,(H,23,25)/b8-6+
InChIKeyDSRYFGHHTSYRCL-SOFGYWHQSA-N
MW411.80 g/mol
LogP4.38
Rot. Bonds6

About 6-[(E)-2-[5-(2-chlorophenyl)furan-2-yl]ethenyl]-4-(methoxymethyl)-5-nitro-2-oxo-1H-pyridine-3-carbonitrile

6-[(E)-2-[5-(2-chlorophenyl)furan-2-yl]ethenyl]-4-(methoxymethyl)-5-nitro-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 6047166) has the molecular formula C20H14ClN3O5 and a molecular weight of 411.80 g/mol. Its IUPAC name is 6-[(E)-2-[5-(2-chlorophenyl)furan-2-yl]ethenyl]-4-(methoxymethyl)-5-nitro-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(E)-2-[5-(2-chlorophenyl)furan-2-yl]ethenyl]-4-(methoxymethyl)-5-nitro-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID6047166
Molecular FormulaC20H14ClN3O5
Molecular Weight411.80 g/mol
Exact Mass411.06
IUPAC Name6-[(E)-2-[5-(2-chlorophenyl)furan-2-yl]ethenyl]-4-(methoxymethyl)-5-nitro-2-oxo-1H-pyridine-3-carbonitrile
SMILESCOCc1c([N+](=O)[O-])c(/C=C/c2ccc(-c3ccccc3Cl)o2)[nH]c(=O)c1C#N
InChIInChI=1S/C20H14ClN3O5/c1-28-11-15-14(10-22)20(25)23-17(19(15)24(26)27)8-6-12-7-9-18(29-12)13-4-2-3-5-16(13)21/h2-9H,11H2,1H3,(H,23,25)/b8-6+
InChIKeyDSRYFGHHTSYRCL-SOFGYWHQSA-N
XLogP4.38
TPSA122.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.80
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(methoxymethyl)-5-nitro-2-oxo-6-[2-(5-phenylfuran-2-yl)ethenyl]-1H-pyridine-3-carbonitrile
CID 4011644
4-(methoxymethyl)-6-[2-[5-(4-methyl-3-nitrophenyl)furan-2-yl]ethenyl]-5-nitro-2-oxo-1H-pyridine-3-carbonitrile
CID 4280332
3-[5-[2-[5-cyano-4-(methoxymethyl)-3-nitro-6-oxo-1H-pyridin-2-yl]ethenyl]furan-2-yl]benzoic acid
CID 4593819
4-(methoxymethyl)-6-[(E)-2-(4-methoxyphenyl)ethenyl]-5-nitro-2-oxo-1H-pyridine-3-carbonitrile
CID 17017817
6-[2-[5-(5-chloro-2-methylphenyl)furan-2-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 3330609
2-[2-[5-(2-chlorophenyl)furan-2-yl]ethenyl]-3H-quinazolin-4-one
CID 135400006
2-chloro-6-(5-formylfuran-2-yl)benzonitrile
CID 169331860
(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile
CID 19109743
2-[5-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]furan-2-yl]benzonitrile
CID 19060025
6-[(E)-2-[5-(3-methyl-4-nitrophenyl)furan-2-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 6148327
(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1-[(4-fluorophenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19113211
2-[2-[5-(2-chlorophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium
CID 75072348

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-[5-(2-chlorophenyl)furan-2-yl]ethenyl]-4-(methoxymethyl)-5-nitro-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-[(E)-2-[5-(2-chlorophenyl)furan-2-yl]ethenyl]-4-(methoxymethyl)-5-nitro-2-oxo-1H-pyridine-3-carbonitrile (CID 6047166) is 6-[(E)-2-[5-(2-chlorophenyl)furan-2-yl]ethenyl]-4-(methoxymethyl)-5-nitro-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(E)-2-[5-(2-chlorophenyl)furan-2-yl]ethenyl]-4-(methoxymethyl)-5-nitro-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-[(E)-2-[5-(2-chlorophenyl)furan-2-yl]ethenyl]-4-(methoxymethyl)-5-nitro-2-oxo-1H-pyridine-3-carbonitrile is COCc1c([N+](=O)[O-])c(/C=C/c2ccc(-c3ccccc3Cl)o2)[nH]c(=O)c1C#N.
What is the InChIKey of 6-[(E)-2-[5-(2-chlorophenyl)furan-2-yl]ethenyl]-4-(methoxymethyl)-5-nitro-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is DSRYFGHHTSYRCL-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H14ClN3O5/c1-28-11-15-14(10-22)20(25)23-17(19(15)24(26)27)8-6-12-7-9-18(29-12)13-4-2-3-5-16(13)21/h2-9H,11H2,1H3,(H,23,25)/b8-6+.
What are the key properties of 6-[(E)-2-[5-(2-chlorophenyl)furan-2-yl]ethenyl]-4-(methoxymethyl)-5-nitro-2-oxo-1H-pyridine-3-carbonitrile?
6-[(E)-2-[5-(2-chlorophenyl)furan-2-yl]ethenyl]-4-(methoxymethyl)-5-nitro-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 411.80 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-[5-(2-chlorophenyl)furan-2-yl]ethenyl]-4-(methoxymethyl)-5-nitro-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 6047166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).