1-[(1E,3E)-4-bromo-1,3,4-trichloro-2-nitrobuta-1,3-dienyl]sulfanyl-4-nitrobenzene

C10H4BrCl3N2O4S — CID 15183327

IUPAC1-[(1E,3E)-4-bromo-1,3,4-trichloro-2-nitrobuta-1,3-dienyl]sulfanyl-4-nitrobenzene
SMILESO=[N+]([O-])C(=C(/Cl)Sc1ccc([N+](=O)[O-])cc1)/C(Cl)=C(/Cl)Br
InChIInChI=1S/C10H4BrCl3N2O4S/c11-9(13)7(12)8(16(19)20)10(14)21-6-3-1-5(2-4-6)15(17)18/h1-4H/b9-7-,10-8-
InChIKeyOMIUZYNFRYVAHB-XOHWUJONSA-N
MW434.48 g/mol
LogP5.41
Rot. Bonds5

About 1-[(1E,3E)-4-bromo-1,3,4-trichloro-2-nitrobuta-1,3-dienyl]sulfanyl-4-nitrobenzene

1-[(1E,3E)-4-bromo-1,3,4-trichloro-2-nitrobuta-1,3-dienyl]sulfanyl-4-nitrobenzene (PubChem CID 15183327) has the molecular formula C10H4BrCl3N2O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is 1-[(1E,3E)-4-bromo-1,3,4-trichloro-2-nitrobuta-1,3-dienyl]sulfanyl-4-nitrobenzene.

Molecular Properties

Compound Name1-[(1E,3E)-4-bromo-1,3,4-trichloro-2-nitrobuta-1,3-dienyl]sulfanyl-4-nitrobenzene
PubChem CID15183327
Molecular FormulaC10H4BrCl3N2O4S
Molecular Weight434.48 g/mol
Exact Mass431.81
IUPAC Name1-[(1E,3E)-4-bromo-1,3,4-trichloro-2-nitrobuta-1,3-dienyl]sulfanyl-4-nitrobenzene
SMILESO=[N+]([O-])C(=C(/Cl)Sc1ccc([N+](=O)[O-])cc1)/C(Cl)=C(/Cl)Br
InChIInChI=1S/C10H4BrCl3N2O4S/c11-9(13)7(12)8(16(19)20)10(14)21-6-3-1-5(2-4-6)15(17)18/h1-4H/b9-7-,10-8-
InChIKeyOMIUZYNFRYVAHB-XOHWUJONSA-N
XLogP5.41
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.48
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1E,3E)-4-bromo-1,3,4-trichloro-2-nitrobuta-1,3-dienyl]sulfanyl-4-nitrobenzene?
The IUPAC name of 1-[(1E,3E)-4-bromo-1,3,4-trichloro-2-nitrobuta-1,3-dienyl]sulfanyl-4-nitrobenzene (CID 15183327) is 1-[(1E,3E)-4-bromo-1,3,4-trichloro-2-nitrobuta-1,3-dienyl]sulfanyl-4-nitrobenzene.
What is the SMILES notation for 1-[(1E,3E)-4-bromo-1,3,4-trichloro-2-nitrobuta-1,3-dienyl]sulfanyl-4-nitrobenzene?
The canonical SMILES for 1-[(1E,3E)-4-bromo-1,3,4-trichloro-2-nitrobuta-1,3-dienyl]sulfanyl-4-nitrobenzene is O=[N+]([O-])C(=C(/Cl)Sc1ccc([N+](=O)[O-])cc1)/C(Cl)=C(/Cl)Br.
What is the InChIKey of 1-[(1E,3E)-4-bromo-1,3,4-trichloro-2-nitrobuta-1,3-dienyl]sulfanyl-4-nitrobenzene?
The InChIKey is OMIUZYNFRYVAHB-XOHWUJONSA-N. The full InChI is InChI=1S/C10H4BrCl3N2O4S/c11-9(13)7(12)8(16(19)20)10(14)21-6-3-1-5(2-4-6)15(17)18/h1-4H/b9-7-,10-8-.
What are the key properties of 1-[(1E,3E)-4-bromo-1,3,4-trichloro-2-nitrobuta-1,3-dienyl]sulfanyl-4-nitrobenzene?
1-[(1E,3E)-4-bromo-1,3,4-trichloro-2-nitrobuta-1,3-dienyl]sulfanyl-4-nitrobenzene has a molecular weight of 434.48 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,3E)-4-bromo-1,3,4-trichloro-2-nitrobuta-1,3-dienyl]sulfanyl-4-nitrobenzene is sourced from PubChem (CID 15183327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).