4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile

C23H17N5O3 — CID 46191048

IUPAC4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1ccc([N+](=O)[O-])c(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C23H17N5O3/c1-15-12-18(4-3-11-24)13-16(2)22(15)31-21-10-9-20(28(29)30)23(27-21)26-19-7-5-17(14-25)6-8-19/h3-10,12-13H,1-2H3,(H,26,27)/b4-3+
InChIKeyZDIKJXLFLHRULS-ONEGZZNKSA-N
MW411.42 g/mol
LogP5.55
Rot. Bonds6

About 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile

4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile (PubChem CID 46191048) has the molecular formula C23H17N5O3 and a molecular weight of 411.42 g/mol. Its IUPAC name is 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile
PubChem CID46191048
Molecular FormulaC23H17N5O3
Molecular Weight411.42 g/mol
Exact Mass411.13
IUPAC Name4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1ccc([N+](=O)[O-])c(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C23H17N5O3/c1-15-12-18(4-3-11-24)13-16(2)22(15)31-21-10-9-20(28(29)30)23(27-21)26-19-7-5-17(14-25)6-8-19/h3-10,12-13H,1-2H3,(H,26,27)/b4-3+
InChIKeyZDIKJXLFLHRULS-ONEGZZNKSA-N
XLogP5.55
TPSA124.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.42
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile?
The IUPAC name of 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile (CID 46191048) is 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile.
What is the SMILES notation for 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile?
The canonical SMILES for 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile is Cc1cc(/C=C/C#N)cc(C)c1Oc1ccc([N+](=O)[O-])c(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile?
The InChIKey is ZDIKJXLFLHRULS-ONEGZZNKSA-N. The full InChI is InChI=1S/C23H17N5O3/c1-15-12-18(4-3-11-24)13-16(2)22(15)31-21-10-9-20(28(29)30)23(27-21)26-19-7-5-17(14-25)6-8-19/h3-10,12-13H,1-2H3,(H,26,27)/b4-3+.
What are the key properties of 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile?
4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile has a molecular weight of 411.42 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile is sourced from PubChem (CID 46191048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).