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

C22H16N4O3 — CID 45486739

IUPAC4-[[6-(4-ethynyl-2,6-dimethylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile
SMILESC#Cc1cc(C)c(Oc2ccc([N+](=O)[O-])c(Nc3ccc(C#N)cc3)n2)c(C)c1
InChIInChI=1S/C22H16N4O3/c1-4-16-11-14(2)21(15(3)12-16)29-20-10-9-19(26(27)28)22(25-20)24-18-7-5-17(13-23)6-8-18/h1,5-12H,2-3H3,(H,24,25)
InChIKeyQEVJAFBNALVSRX-UHFFFAOYSA-N
MW384.40 g/mol
LogP5.00
Rot. Bonds5

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

4-[[6-(4-ethynyl-2,6-dimethylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile (PubChem CID 45486739) has the molecular formula C22H16N4O3 and a molecular weight of 384.40 g/mol. Its IUPAC name is 4-[[6-(4-ethynyl-2,6-dimethylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[6-(4-ethynyl-2,6-dimethylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile
PubChem CID45486739
Molecular FormulaC22H16N4O3
Molecular Weight384.40 g/mol
Exact Mass384.12
IUPAC Name4-[[6-(4-ethynyl-2,6-dimethylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile
SMILESC#Cc1cc(C)c(Oc2ccc([N+](=O)[O-])c(Nc3ccc(C#N)cc3)n2)c(C)c1
InChIInChI=1S/C22H16N4O3/c1-4-16-11-14(2)21(15(3)12-16)29-20-10-9-19(26(27)28)22(25-20)24-18-7-5-17(13-23)6-8-18/h1,5-12H,2-3H3,(H,24,25)
InChIKeyQEVJAFBNALVSRX-UHFFFAOYSA-N
XLogP5.00
TPSA101.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 55.00
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[5-Amino-6-(4-cyanoanilino)-2-pyridyl]oxy]-3,5-dimethyl-benzonitrile
CID 44555381
4-[[3-Amino-6-(4-ethynyl-2,6-dimethyl-phenoxy)-2-pyridyl]amino]benzonitrile
CID 45486730
4-[[3-amino-6-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-phenoxy]-2-pyridyl]amino]benzonitrile
CID 46191050
4-[[3-Nitro-6-(2,4,6-trimethylphenoxy)-2-pyridyl]amino]benzonitrile
CID 45486674
4-[[3-Amino-6-[4-(hydroxymethyl)-2,6-dimethyl-phenoxy]-2-pyridyl]amino]benzonitrile
CID 45486689
4-[[3-Amino-6-(4-iodo-2,6-dimethyl-phenoxy)-2-pyridyl]amino]benzonitrile
CID 45486690
4-[[6-[4-(Hydroxymethyl)-2,6-dimethyl-phenoxy]-3-nitro-2-pyridyl]amino]benzonitrile
CID 45486703
4-[[6-(4-Iodo-2,6-dimethyl-phenoxy)-3-nitro-2-pyridyl]amino]benzonitrile
CID 45486728
4-[[6-(4-Cyanoanilino)-5-nitro-2-pyridyl]oxy]-3,5-dimethyl-benzonitrile
CID 45486734
4-[[6-(4-Bromo-2,6-dimethyl-phenoxy)-3-nitro-2-pyridyl]amino]benzonitrile
CID 46190980
4-[[3-Amino-6-(4-bromo-2,6-dimethyl-phenoxy)-2-pyridyl]amino]benzonitrile
CID 46191124
4-[[6-(4-Allyl-2,6-dimethyl-phenoxy)-3-amino-2-pyridyl]amino]benzonitrile
CID 46191125

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-ethynyl-2,6-dimethylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile?
The IUPAC name of 4-[[6-(4-ethynyl-2,6-dimethylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile (CID 45486739) is 4-[[6-(4-ethynyl-2,6-dimethylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile.
What is the SMILES notation for 4-[[6-(4-ethynyl-2,6-dimethylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile?
The canonical SMILES for 4-[[6-(4-ethynyl-2,6-dimethylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile is C#Cc1cc(C)c(Oc2ccc([N+](=O)[O-])c(Nc3ccc(C#N)cc3)n2)c(C)c1.
What is the InChIKey of 4-[[6-(4-ethynyl-2,6-dimethylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile?
The InChIKey is QEVJAFBNALVSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3/c1-4-16-11-14(2)21(15(3)12-16)29-20-10-9-19(26(27)28)22(25-20)24-18-7-5-17(13-23)6-8-18/h1,5-12H,2-3H3,(H,24,25).
What are the key properties of 4-[[6-(4-ethynyl-2,6-dimethylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile?
4-[[6-(4-ethynyl-2,6-dimethylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile has a molecular weight of 384.40 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-ethynyl-2,6-dimethylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile is sourced from PubChem (CID 45486739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).