4-anilino-5-[(E)-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]methyl]-2-oxo-1H-pyridine-3-carbonitrile

C21H17N5O2 — CID 135400596

IUPAC4-anilino-5-[(E)-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]methyl]-2-oxo-1H-pyridine-3-carbonitrile
SMILESCOc1ccc(/C=N/N=C/c2c[nH]c(=O)c(C#N)c2Nc2ccccc2)cc1
InChIInChI=1S/C21H17N5O2/c1-28-18-9-7-15(8-10-18)12-24-25-14-16-13-23-21(27)19(11-22)20(16)26-17-5-3-2-4-6-17/h2-10,12-14H,1H3,(H2,23,26,27)/b24-12+,25-14+
InChIKeyJZQRZRCNWGOGGU-OEIKEGJISA-N
MW371.40 g/mol
LogP3.45
Rot. Bonds6

About 4-anilino-5-[(E)-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]methyl]-2-oxo-1H-pyridine-3-carbonitrile

4-anilino-5-[(E)-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]methyl]-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 135400596) has the molecular formula C21H17N5O2 and a molecular weight of 371.40 g/mol. Its IUPAC name is 4-anilino-5-[(E)-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]methyl]-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-anilino-5-[(E)-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]methyl]-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID135400596
Molecular FormulaC21H17N5O2
Molecular Weight371.40 g/mol
Exact Mass371.14
IUPAC Name4-anilino-5-[(E)-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]methyl]-2-oxo-1H-pyridine-3-carbonitrile
SMILESCOc1ccc(/C=N/N=C/c2c[nH]c(=O)c(C#N)c2Nc2ccccc2)cc1
InChIInChI=1S/C21H17N5O2/c1-28-18-9-7-15(8-10-18)12-24-25-14-16-13-23-21(27)19(11-22)20(16)26-17-5-3-2-4-6-17/h2-10,12-14H,1H3,(H2,23,26,27)/b24-12+,25-14+
InChIKeyJZQRZRCNWGOGGU-OEIKEGJISA-N
XLogP3.45
TPSA102.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-anilino-5-[(E)-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]methyl]-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-anilino-5-[(E)-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]methyl]-2-oxo-1H-pyridine-3-carbonitrile (CID 135400596) is 4-anilino-5-[(E)-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]methyl]-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-anilino-5-[(E)-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]methyl]-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-anilino-5-[(E)-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]methyl]-2-oxo-1H-pyridine-3-carbonitrile is COc1ccc(/C=N/N=C/c2c[nH]c(=O)c(C#N)c2Nc2ccccc2)cc1.
What is the InChIKey of 4-anilino-5-[(E)-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]methyl]-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is JZQRZRCNWGOGGU-OEIKEGJISA-N. The full InChI is InChI=1S/C21H17N5O2/c1-28-18-9-7-15(8-10-18)12-24-25-14-16-13-23-21(27)19(11-22)20(16)26-17-5-3-2-4-6-17/h2-10,12-14H,1H3,(H2,23,26,27)/b24-12+,25-14+.
What are the key properties of 4-anilino-5-[(E)-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]methyl]-2-oxo-1H-pyridine-3-carbonitrile?
4-anilino-5-[(E)-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]methyl]-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 371.40 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-5-[(E)-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]methyl]-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 135400596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).