1-[5,6-dichloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-3-phenylurea

C15H9Cl5N2O3 — CID 56687939

IUPAC1-[5,6-dichloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)NC1(C(Cl)(Cl)Cl)Oc2cc(Cl)c(Cl)cc2O1
InChIInChI=1S/C15H9Cl5N2O3/c16-9-6-11-12(7-10(9)17)25-15(24-11,14(18,19)20)22-13(23)21-8-4-2-1-3-5-8/h1-7H,(H2,21,22,23)
InChIKeySOIBPYMVOAOPHQ-UHFFFAOYSA-N
MW442.51 g/mol
LogP5.61
Rot. Bonds2

About 1-[5,6-dichloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-3-phenylurea

1-[5,6-dichloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-3-phenylurea (PubChem CID 56687939) has the molecular formula C15H9Cl5N2O3 and a molecular weight of 442.51 g/mol. Its IUPAC name is 1-[5,6-dichloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[5,6-dichloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-3-phenylurea
PubChem CID56687939
Molecular FormulaC15H9Cl5N2O3
Molecular Weight442.51 g/mol
Exact Mass439.91
IUPAC Name1-[5,6-dichloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)NC1(C(Cl)(Cl)Cl)Oc2cc(Cl)c(Cl)cc2O1
InChIInChI=1S/C15H9Cl5N2O3/c16-9-6-11-12(7-10(9)17)25-15(24-11,14(18,19)20)22-13(23)21-8-4-2-1-3-5-8/h1-7H,(H2,21,22,23)
InChIKeySOIBPYMVOAOPHQ-UHFFFAOYSA-N
XLogP5.61
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.51
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5,6-dichloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-3-phenylurea?
The IUPAC name of 1-[5,6-dichloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-3-phenylurea (CID 56687939) is 1-[5,6-dichloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-3-phenylurea.
What is the SMILES notation for 1-[5,6-dichloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-3-phenylurea?
The canonical SMILES for 1-[5,6-dichloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-3-phenylurea is O=C(Nc1ccccc1)NC1(C(Cl)(Cl)Cl)Oc2cc(Cl)c(Cl)cc2O1.
What is the InChIKey of 1-[5,6-dichloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-3-phenylurea?
The InChIKey is SOIBPYMVOAOPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl5N2O3/c16-9-6-11-12(7-10(9)17)25-15(24-11,14(18,19)20)22-13(23)21-8-4-2-1-3-5-8/h1-7H,(H2,21,22,23).
What are the key properties of 1-[5,6-dichloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-3-phenylurea?
1-[5,6-dichloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-3-phenylurea has a molecular weight of 442.51 g/mol, XLogP of 5.61, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,6-dichloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-3-phenylurea is sourced from PubChem (CID 56687939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).