2,4'-dichloro-1',3'-dimethyl-4'-(trichloromethyl)spiro[1,3,2lambda5-benzodioxaphosphole-2,2'-1,3-diaza-2lambda5-phosphacyclobutane]

C10H10Cl5N2O2P — CID 13354561

IUPAC2,4'-dichloro-1',3'-dimethyl-4'-(trichloromethyl)spiro[1,3,2lambda5-benzodioxaphosphole-2,2'-1,3-diaza-2lambda5-phosphacyclobutane]
SMILESCN1C(Cl)(C(Cl)(Cl)Cl)N(C)P12(Cl)Oc1ccccc1O2
InChIInChI=1S/C10H10Cl5N2O2P/c1-16-10(14,9(11,12)13)17(2)20(16,15)18-7-5-3-4-6-8(7)19-20/h3-6H,1-2H3
InChIKeyXYIQPPBQBMPMDO-UHFFFAOYSA-N
MW398.44 g/mol
LogP4.96
Rot. Bonds

About 2,4'-dichloro-1',3'-dimethyl-4'-(trichloromethyl)spiro[1,3,2lambda5-benzodioxaphosphole-2,2'-1,3-diaza-2lambda5-phosphacyclobutane]

2,4'-dichloro-1',3'-dimethyl-4'-(trichloromethyl)spiro[1,3,2lambda5-benzodioxaphosphole-2,2'-1,3-diaza-2lambda5-phosphacyclobutane] (PubChem CID 13354561) has the molecular formula C10H10Cl5N2O2P and a molecular weight of 398.44 g/mol. Its IUPAC name is 2,4'-dichloro-1',3'-dimethyl-4'-(trichloromethyl)spiro[1,3,2lambda5-benzodioxaphosphole-2,2'-1,3-diaza-2lambda5-phosphacyclobutane].

Molecular Properties

Compound Name2,4'-dichloro-1',3'-dimethyl-4'-(trichloromethyl)spiro[1,3,2lambda5-benzodioxaphosphole-2,2'-1,3-diaza-2lambda5-phosphacyclobutane]
PubChem CID13354561
Molecular FormulaC10H10Cl5N2O2P
Molecular Weight398.44 g/mol
Exact Mass395.89
IUPAC Name2,4'-dichloro-1',3'-dimethyl-4'-(trichloromethyl)spiro[1,3,2lambda5-benzodioxaphosphole-2,2'-1,3-diaza-2lambda5-phosphacyclobutane]
SMILESCN1C(Cl)(C(Cl)(Cl)Cl)N(C)P12(Cl)Oc1ccccc1O2
InChIInChI=1S/C10H10Cl5N2O2P/c1-16-10(14,9(11,12)13)17(2)20(16,15)18-7-5-3-4-6-8(7)19-20/h3-6H,1-2H3
InChIKeyXYIQPPBQBMPMDO-UHFFFAOYSA-N
XLogP4.96
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[2-(trichloromethyl)-1,3-benzodioxol-2-yl]azanium
CID 6920205
2,2,2-triphenyl-1,3,2λ5-benzodioxaphosphole
CID 10970687
3-chloro-1-methyl-3-(trichloromethyl)indol-2-one
CID 121215854
3-propyl-2-(trichloromethyl)-2H-1,3-benzoxazole
CID 121224214
2-methoxy-5'-methylspiro[1,3,2λ5-benzodioxaphosphole-2,2'-1-oxa-2λ5-phosphacyclopent-4-ene]
CID 23269634
2,2-ditert-butyl-3-methyl-1,3-benzoxazin-4-one
CID 58564303
2,2'-spirobi[1,3-benzodioxole]
CID 10977219
2,2,3,3-tetrachloro-1-benzofuran
CID 86126466
(3S)-3-chloro-2,2,3-trifluoro-1,4-benzodioxine
CID 97109372
9-(2,4,6-trimethylphenyl)thieno[3,2-b][1,4]benzoxazine
CID 59573255
1'-methylspiro[1,3-benzodioxole-2,3'-pyrrolidine]
CID 545804
11-methyl-10,12-dihydrobenzo[b][1,5]benzoxazocine
CID 102106575

Frequently Asked Questions

What is the IUPAC name of 2,4'-dichloro-1',3'-dimethyl-4'-(trichloromethyl)spiro[1,3,2lambda5-benzodioxaphosphole-2,2'-1,3-diaza-2lambda5-phosphacyclobutane]?
The IUPAC name of 2,4'-dichloro-1',3'-dimethyl-4'-(trichloromethyl)spiro[1,3,2lambda5-benzodioxaphosphole-2,2'-1,3-diaza-2lambda5-phosphacyclobutane] (CID 13354561) is 2,4'-dichloro-1',3'-dimethyl-4'-(trichloromethyl)spiro[1,3,2lambda5-benzodioxaphosphole-2,2'-1,3-diaza-2lambda5-phosphacyclobutane].
What is the SMILES notation for 2,4'-dichloro-1',3'-dimethyl-4'-(trichloromethyl)spiro[1,3,2lambda5-benzodioxaphosphole-2,2'-1,3-diaza-2lambda5-phosphacyclobutane]?
The canonical SMILES for 2,4'-dichloro-1',3'-dimethyl-4'-(trichloromethyl)spiro[1,3,2lambda5-benzodioxaphosphole-2,2'-1,3-diaza-2lambda5-phosphacyclobutane] is CN1C(Cl)(C(Cl)(Cl)Cl)N(C)P12(Cl)Oc1ccccc1O2.
What is the InChIKey of 2,4'-dichloro-1',3'-dimethyl-4'-(trichloromethyl)spiro[1,3,2lambda5-benzodioxaphosphole-2,2'-1,3-diaza-2lambda5-phosphacyclobutane]?
The InChIKey is XYIQPPBQBMPMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl5N2O2P/c1-16-10(14,9(11,12)13)17(2)20(16,15)18-7-5-3-4-6-8(7)19-20/h3-6H,1-2H3.
What are the key properties of 2,4'-dichloro-1',3'-dimethyl-4'-(trichloromethyl)spiro[1,3,2lambda5-benzodioxaphosphole-2,2'-1,3-diaza-2lambda5-phosphacyclobutane]?
2,4'-dichloro-1',3'-dimethyl-4'-(trichloromethyl)spiro[1,3,2lambda5-benzodioxaphosphole-2,2'-1,3-diaza-2lambda5-phosphacyclobutane] has a molecular weight of 398.44 g/mol, XLogP of 4.96, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4'-dichloro-1',3'-dimethyl-4'-(trichloromethyl)spiro[1,3,2lambda5-benzodioxaphosphole-2,2'-1,3-diaza-2lambda5-phosphacyclobutane] is sourced from PubChem (CID 13354561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).