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

C19H10Br2N4O4 — CID 46847614

IUPAC4-[[6-(2,6-dibromo-4-formylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nc(Oc3c(Br)cc(C=O)cc3Br)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H10Br2N4O4/c20-14-7-12(10-26)8-15(21)18(14)29-17-6-5-16(25(27)28)19(24-17)23-13-3-1-11(9-22)2-4-13/h1-8,10H,(H,23,24)
InChIKeyXPCAUQBZDQZLON-UHFFFAOYSA-N
MW518.12 g/mol
LogP5.73
Rot. Bonds6

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

4-[[6-(2,6-dibromo-4-formylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile (PubChem CID 46847614) has the molecular formula C19H10Br2N4O4 and a molecular weight of 518.12 g/mol. Its IUPAC name is 4-[[6-(2,6-dibromo-4-formylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[6-(2,6-dibromo-4-formylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile
PubChem CID46847614
Molecular FormulaC19H10Br2N4O4
Molecular Weight518.12 g/mol
Exact Mass515.91
IUPAC Name4-[[6-(2,6-dibromo-4-formylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nc(Oc3c(Br)cc(C=O)cc3Br)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H10Br2N4O4/c20-14-7-12(10-26)8-15(21)18(14)29-17-6-5-16(25(27)28)19(24-17)23-13-3-1-11(9-22)2-4-13/h1-8,10H,(H,23,24)
InChIKeyXPCAUQBZDQZLON-UHFFFAOYSA-N
XLogP5.73
TPSA118.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.12
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-(2,6-dibromo-4-formylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile?
The IUPAC name of 4-[[6-(2,6-dibromo-4-formylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile (CID 46847614) is 4-[[6-(2,6-dibromo-4-formylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile.
What is the SMILES notation for 4-[[6-(2,6-dibromo-4-formylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile?
The canonical SMILES for 4-[[6-(2,6-dibromo-4-formylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile is N#Cc1ccc(Nc2nc(Oc3c(Br)cc(C=O)cc3Br)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[[6-(2,6-dibromo-4-formylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile?
The InChIKey is XPCAUQBZDQZLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10Br2N4O4/c20-14-7-12(10-26)8-15(21)18(14)29-17-6-5-16(25(27)28)19(24-17)23-13-3-1-11(9-22)2-4-13/h1-8,10H,(H,23,24).
What are the key properties of 4-[[6-(2,6-dibromo-4-formylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile?
4-[[6-(2,6-dibromo-4-formylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile has a molecular weight of 518.12 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(2,6-dibromo-4-formylphenoxy)-3-nitro-2-pyridinyl]amino]benzonitrile is sourced from PubChem (CID 46847614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).