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

C20H15BrN4O3 — CID 46190980

IUPAC4-[[6-(4-bromo-2,6-dimethylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile
SMILESCc1cc(Br)cc(C)c1Oc1ccc([N+](=O)[O-])c(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C20H15BrN4O3/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)
InChIKeyLSOCOKQOCNACGR-UHFFFAOYSA-N
MW439.27 g/mol
LogP5.78
Rot. Bonds5

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

4-[[6-(4-bromo-2,6-dimethylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile (PubChem CID 46190980) has the molecular formula C20H15BrN4O3 and a molecular weight of 439.27 g/mol. Its IUPAC name is 4-[[6-(4-bromo-2,6-dimethylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[6-(4-bromo-2,6-dimethylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile
PubChem CID46190980
Molecular FormulaC20H15BrN4O3
Molecular Weight439.27 g/mol
Exact Mass438.03
IUPAC Name4-[[6-(4-bromo-2,6-dimethylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile
SMILESCc1cc(Br)cc(C)c1Oc1ccc([N+](=O)[O-])c(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C20H15BrN4O3/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)
InChIKeyLSOCOKQOCNACGR-UHFFFAOYSA-N
XLogP5.78
TPSA101.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.27
LogP ≤ 55.78
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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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-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-Ethynyl-2,6-dimethyl-phenoxy)-3-nitro-2-pyridyl]amino]benzonitrile
CID 45486739
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
4-[[6-[4-(1-Hydroxy-2-nitro-ethyl)-2,6-dimethyl-phenoxy]-3-nitro-2-pyridyl]amino]benzonitrile
CID 46191126

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-bromo-2,6-dimethylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile?
The IUPAC name of 4-[[6-(4-bromo-2,6-dimethylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile (CID 46190980) is 4-[[6-(4-bromo-2,6-dimethylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile.
What is the SMILES notation for 4-[[6-(4-bromo-2,6-dimethylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile?
The canonical SMILES for 4-[[6-(4-bromo-2,6-dimethylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile is Cc1cc(Br)cc(C)c1Oc1ccc([N+](=O)[O-])c(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[6-(4-bromo-2,6-dimethylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile?
The InChIKey is LSOCOKQOCNACGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4O3/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-bromo-2,6-dimethylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile?
4-[[6-(4-bromo-2,6-dimethylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile has a molecular weight of 439.27 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-bromo-2,6-dimethylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile is sourced from PubChem (CID 46190980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).