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

C21H18N4O3 — CID 45486674

IUPAC4-[[3-nitro-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]amino]benzonitrile
SMILESCc1cc(C)c(Oc2ccc([N+](=O)[O-])c(Nc3ccc(C#N)cc3)n2)c(C)c1
InChIInChI=1S/C21H18N4O3/c1-13-10-14(2)20(15(3)11-13)28-19-9-8-18(25(26)27)21(24-19)23-17-6-4-16(12-22)5-7-17/h4-11H,1-3H3,(H,23,24)
InChIKeyVQFCREZXWROWRQ-UHFFFAOYSA-N
MW374.40 g/mol
LogP5.32
Rot. Bonds5

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

4-[[3-nitro-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]amino]benzonitrile (PubChem CID 45486674) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is 4-[[3-nitro-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[3-nitro-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]amino]benzonitrile
PubChem CID45486674
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name4-[[3-nitro-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]amino]benzonitrile
SMILESCc1cc(C)c(Oc2ccc([N+](=O)[O-])c(Nc3ccc(C#N)cc3)n2)c(C)c1
InChIInChI=1S/C21H18N4O3/c1-13-10-14(2)20(15(3)11-13)28-19-9-8-18(25(26)27)21(24-19)23-17-6-4-16(12-22)5-7-17/h4-11H,1-3H3,(H,23,24)
InChIKeyVQFCREZXWROWRQ-UHFFFAOYSA-N
XLogP5.32
TPSA101.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.40
LogP ≤ 55.32
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-[[3-nitro-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]amino]benzonitrile?
The IUPAC name of 4-[[3-nitro-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]amino]benzonitrile (CID 45486674) is 4-[[3-nitro-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]amino]benzonitrile.
What is the SMILES notation for 4-[[3-nitro-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]amino]benzonitrile?
The canonical SMILES for 4-[[3-nitro-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]amino]benzonitrile is Cc1cc(C)c(Oc2ccc([N+](=O)[O-])c(Nc3ccc(C#N)cc3)n2)c(C)c1.
What is the InChIKey of 4-[[3-nitro-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]amino]benzonitrile?
The InChIKey is VQFCREZXWROWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-13-10-14(2)20(15(3)11-13)28-19-9-8-18(25(26)27)21(24-19)23-17-6-4-16(12-22)5-7-17/h4-11H,1-3H3,(H,23,24).
What are the key properties of 4-[[3-nitro-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]amino]benzonitrile?
4-[[3-nitro-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]amino]benzonitrile has a molecular weight of 374.40 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-nitro-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]amino]benzonitrile is sourced from PubChem (CID 45486674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).