trichloro-[[1,3-dichloro-3-(4-nitrophenyl)propyl]diazenyl]phosphanium

C9H8Cl5N3O2P+ — CID 173376937

IUPACtrichloro-[[1,3-dichloro-3-(4-nitrophenyl)propyl]diazenyl]phosphanium
SMILESO=[N+]([O-])c1ccc(C(Cl)CC(Cl)N=N[P+](Cl)(Cl)Cl)cc1
InChIInChI=1S/C9H8Cl5N3O2P/c10-8(5-9(11)15-16-20(12,13)14)6-1-3-7(4-2-6)17(18)19/h1-4,8-9H,5H2/q+1
InChIKeyXYTIWGQYBOOSNB-UHFFFAOYSA-N
MW398.42 g/mol
LogP6.68
Rot. Bonds6

About trichloro-[[1,3-dichloro-3-(4-nitrophenyl)propyl]diazenyl]phosphanium

trichloro-[[1,3-dichloro-3-(4-nitrophenyl)propyl]diazenyl]phosphanium (PubChem CID 173376937) has the molecular formula C9H8Cl5N3O2P+ and a molecular weight of 398.42 g/mol. Its IUPAC name is trichloro-[[1,3-dichloro-3-(4-nitrophenyl)propyl]diazenyl]phosphanium.

Molecular Properties

Compound Nametrichloro-[[1,3-dichloro-3-(4-nitrophenyl)propyl]diazenyl]phosphanium
PubChem CID173376937
Molecular FormulaC9H8Cl5N3O2P+
Molecular Weight398.42 g/mol
Exact Mass395.88
IUPAC Nametrichloro-[[1,3-dichloro-3-(4-nitrophenyl)propyl]diazenyl]phosphanium
SMILESO=[N+]([O-])c1ccc(C(Cl)CC(Cl)N=N[P+](Cl)(Cl)Cl)cc1
InChIInChI=1S/C9H8Cl5N3O2P/c10-8(5-9(11)15-16-20(12,13)14)6-1-3-7(4-2-6)17(18)19/h1-4,8-9H,5H2/q+1
InChIKeyXYTIWGQYBOOSNB-UHFFFAOYSA-N
XLogP6.68
TPSA67.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.42
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

1-[1-chloro-2-[2-chloro-2-(4-nitrophenyl)ethoxy]ethyl]-4-nitrobenzene
CID 121005161
1-(1-chloro-3-methoxypropyl)-4-nitrobenzene
CID 23269240
5-chloro-5-(4-nitrophenyl)pentanal
CID 87958731
aminophosphonic acid;1-(1,3-dichloropropyl)-4-nitrobenzene
CID 67945283
1-[2-chloro-2-(4-propan-2-ylphenyl)ethyl]-4-nitrobenzene
CID 63518674
1-(3-chloro-3-phenylpropyl)-4-nitrobenzene
CID 12506435
1-(difluoromethyl)-4-nitrobenzene
CID 640443
1-[1-chloro-2-(4-nitrophenyl)sulfonylethyl]-4-methylbenzene
CID 135032476
trichloro-[2-[3-chloro-3-(4-nitrophenyl)propanoyl]hydrazinyl]phosphanium
CID 56982518
bis(4-nitrophenyl)methanol
CID 12768612
1-nitro-4-[2,2,2-trichloro-1-(4-nitrophenyl)ethyl]benzene
CID 5102756
(2R)-2-bromo-2-(4-nitrophenyl)acetyl chloride
CID 101030813

Frequently Asked Questions

What is the IUPAC name of trichloro-[[1,3-dichloro-3-(4-nitrophenyl)propyl]diazenyl]phosphanium?
The IUPAC name of trichloro-[[1,3-dichloro-3-(4-nitrophenyl)propyl]diazenyl]phosphanium (CID 173376937) is trichloro-[[1,3-dichloro-3-(4-nitrophenyl)propyl]diazenyl]phosphanium.
What is the SMILES notation for trichloro-[[1,3-dichloro-3-(4-nitrophenyl)propyl]diazenyl]phosphanium?
The canonical SMILES for trichloro-[[1,3-dichloro-3-(4-nitrophenyl)propyl]diazenyl]phosphanium is O=[N+]([O-])c1ccc(C(Cl)CC(Cl)N=N[P+](Cl)(Cl)Cl)cc1.
What is the InChIKey of trichloro-[[1,3-dichloro-3-(4-nitrophenyl)propyl]diazenyl]phosphanium?
The InChIKey is XYTIWGQYBOOSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl5N3O2P/c10-8(5-9(11)15-16-20(12,13)14)6-1-3-7(4-2-6)17(18)19/h1-4,8-9H,5H2/q+1.
What are the key properties of trichloro-[[1,3-dichloro-3-(4-nitrophenyl)propyl]diazenyl]phosphanium?
trichloro-[[1,3-dichloro-3-(4-nitrophenyl)propyl]diazenyl]phosphanium has a molecular weight of 398.42 g/mol, XLogP of 6.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trichloro-[[1,3-dichloro-3-(4-nitrophenyl)propyl]diazenyl]phosphanium is sourced from PubChem (CID 173376937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).