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

C17H15N3O5 — CID 17017817

IUPAC4-(methoxymethyl)-6-[(E)-2-(4-methoxyphenyl)ethenyl]-5-nitro-2-oxo-1H-pyridine-3-carbonitrile
SMILESCOCc1c([N+](=O)[O-])c(/C=C/c2ccc(OC)cc2)[nH]c(=O)c1C#N
InChIInChI=1S/C17H15N3O5/c1-24-10-14-13(9-18)17(21)19-15(16(14)20(22)23)8-5-11-3-6-12(25-2)7-4-11/h3-8H,10H2,1-2H3,(H,19,21)/b8-5+
InChIKeyQDWSXKLITUKIIR-VMPITWQZSA-N
MW341.32 g/mol
LogP2.48
Rot. Bonds6

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

4-(methoxymethyl)-6-[(E)-2-(4-methoxyphenyl)ethenyl]-5-nitro-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 17017817) has the molecular formula C17H15N3O5 and a molecular weight of 341.32 g/mol. Its IUPAC name is 4-(methoxymethyl)-6-[(E)-2-(4-methoxyphenyl)ethenyl]-5-nitro-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(methoxymethyl)-6-[(E)-2-(4-methoxyphenyl)ethenyl]-5-nitro-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID17017817
Molecular FormulaC17H15N3O5
Molecular Weight341.32 g/mol
Exact Mass341.10
IUPAC Name4-(methoxymethyl)-6-[(E)-2-(4-methoxyphenyl)ethenyl]-5-nitro-2-oxo-1H-pyridine-3-carbonitrile
SMILESCOCc1c([N+](=O)[O-])c(/C=C/c2ccc(OC)cc2)[nH]c(=O)c1C#N
InChIInChI=1S/C17H15N3O5/c1-24-10-14-13(9-18)17(21)19-15(16(14)20(22)23)8-5-11-3-6-12(25-2)7-4-11/h3-8H,10H2,1-2H3,(H,19,21)/b8-5+
InChIKeyQDWSXKLITUKIIR-VMPITWQZSA-N
XLogP2.48
TPSA118.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 52.48
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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Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethyl)-6-[(E)-2-(4-methoxyphenyl)ethenyl]-5-nitro-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-(methoxymethyl)-6-[(E)-2-(4-methoxyphenyl)ethenyl]-5-nitro-2-oxo-1H-pyridine-3-carbonitrile (CID 17017817) is 4-(methoxymethyl)-6-[(E)-2-(4-methoxyphenyl)ethenyl]-5-nitro-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-(methoxymethyl)-6-[(E)-2-(4-methoxyphenyl)ethenyl]-5-nitro-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-(methoxymethyl)-6-[(E)-2-(4-methoxyphenyl)ethenyl]-5-nitro-2-oxo-1H-pyridine-3-carbonitrile is COCc1c([N+](=O)[O-])c(/C=C/c2ccc(OC)cc2)[nH]c(=O)c1C#N.
What is the InChIKey of 4-(methoxymethyl)-6-[(E)-2-(4-methoxyphenyl)ethenyl]-5-nitro-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is QDWSXKLITUKIIR-VMPITWQZSA-N. The full InChI is InChI=1S/C17H15N3O5/c1-24-10-14-13(9-18)17(21)19-15(16(14)20(22)23)8-5-11-3-6-12(25-2)7-4-11/h3-8H,10H2,1-2H3,(H,19,21)/b8-5+.
What are the key properties of 4-(methoxymethyl)-6-[(E)-2-(4-methoxyphenyl)ethenyl]-5-nitro-2-oxo-1H-pyridine-3-carbonitrile?
4-(methoxymethyl)-6-[(E)-2-(4-methoxyphenyl)ethenyl]-5-nitro-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 341.32 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)-6-[(E)-2-(4-methoxyphenyl)ethenyl]-5-nitro-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 17017817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).