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

C20H15IN4O3 — CID 45486728

IUPAC4-[[6-(4-iodo-2,6-dimethylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile
SMILESCc1cc(I)cc(C)c1Oc1ccc([N+](=O)[O-])c(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C20H15IN4O3/c1-12-9-15(21)10-13(2)19(12)28-18-8-7-17(25(26)27)20(24-18)23-16-5-3-14(11-22)4-6-16/h3-10H,1-2H3,(H,23,24)
InChIKeyKDTOBOGOASPAPF-UHFFFAOYSA-N
MW486.27 g/mol
LogP5.62
Rot. Bonds5

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

4-[[6-(4-iodo-2,6-dimethylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile (PubChem CID 45486728) has the molecular formula C20H15IN4O3 and a molecular weight of 486.27 g/mol. Its IUPAC name is 4-[[6-(4-iodo-2,6-dimethylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[6-(4-iodo-2,6-dimethylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile
PubChem CID45486728
Molecular FormulaC20H15IN4O3
Molecular Weight486.27 g/mol
Exact Mass486.02
IUPAC Name4-[[6-(4-iodo-2,6-dimethylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile
SMILESCc1cc(I)cc(C)c1Oc1ccc([N+](=O)[O-])c(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C20H15IN4O3/c1-12-9-15(21)10-13(2)19(12)28-18-8-7-17(25(26)27)20(24-18)23-16-5-3-14(11-22)4-6-16/h3-10H,1-2H3,(H,23,24)
InChIKeyKDTOBOGOASPAPF-UHFFFAOYSA-N
XLogP5.62
TPSA101.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.27
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-iodo-2,6-dimethylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile?
The IUPAC name of 4-[[6-(4-iodo-2,6-dimethylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile (CID 45486728) is 4-[[6-(4-iodo-2,6-dimethylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile.
What is the SMILES notation for 4-[[6-(4-iodo-2,6-dimethylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile?
The canonical SMILES for 4-[[6-(4-iodo-2,6-dimethylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile is Cc1cc(I)cc(C)c1Oc1ccc([N+](=O)[O-])c(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[6-(4-iodo-2,6-dimethylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile?
The InChIKey is KDTOBOGOASPAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15IN4O3/c1-12-9-15(21)10-13(2)19(12)28-18-8-7-17(25(26)27)20(24-18)23-16-5-3-14(11-22)4-6-16/h3-10H,1-2H3,(H,23,24).
What are the key properties of 4-[[6-(4-iodo-2,6-dimethylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile?
4-[[6-(4-iodo-2,6-dimethylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile has a molecular weight of 486.27 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-iodo-2,6-dimethylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile is sourced from PubChem (CID 45486728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).