(2,2-dichlorocyclopropyl)methyl 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate

C15H10Cl4N2O3 — CID 18286795

IUPAC(2,2-dichlorocyclopropyl)methyl 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate
SMILESO=C(OCC1CC1(Cl)Cl)c1ccccc1-n1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C15H10Cl4N2O3/c16-10-6-20-21(13(22)12(10)17)11-4-2-1-3-9(11)14(23)24-7-8-5-15(8,18)19/h1-4,6,8H,5,7H2
InChIKeyPBEXOGSACYZANI-UHFFFAOYSA-N
MW408.07 g/mol
LogP3.89
Rot. Bonds4

About (2,2-dichlorocyclopropyl)methyl 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate

(2,2-dichlorocyclopropyl)methyl 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate (PubChem CID 18286795) has the molecular formula C15H10Cl4N2O3 and a molecular weight of 408.07 g/mol. Its IUPAC name is (2,2-dichlorocyclopropyl)methyl 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate.

Molecular Properties

Compound Name(2,2-dichlorocyclopropyl)methyl 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate
PubChem CID18286795
Molecular FormulaC15H10Cl4N2O3
Molecular Weight408.07 g/mol
Exact Mass405.94
IUPAC Name(2,2-dichlorocyclopropyl)methyl 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate
SMILESO=C(OCC1CC1(Cl)Cl)c1ccccc1-n1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C15H10Cl4N2O3/c16-10-6-20-21(13(22)12(10)17)11-4-2-1-3-9(11)14(23)24-7-8-5-15(8,18)19/h1-4,6,8H,5,7H2
InChIKeyPBEXOGSACYZANI-UHFFFAOYSA-N
XLogP3.89
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.07
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2,2-dichlorocyclopropyl)methyl 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate?
The IUPAC name of (2,2-dichlorocyclopropyl)methyl 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate (CID 18286795) is (2,2-dichlorocyclopropyl)methyl 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate.
What is the SMILES notation for (2,2-dichlorocyclopropyl)methyl 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate?
The canonical SMILES for (2,2-dichlorocyclopropyl)methyl 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate is O=C(OCC1CC1(Cl)Cl)c1ccccc1-n1ncc(Cl)c(Cl)c1=O.
What is the InChIKey of (2,2-dichlorocyclopropyl)methyl 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate?
The InChIKey is PBEXOGSACYZANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl4N2O3/c16-10-6-20-21(13(22)12(10)17)11-4-2-1-3-9(11)14(23)24-7-8-5-15(8,18)19/h1-4,6,8H,5,7H2.
What are the key properties of (2,2-dichlorocyclopropyl)methyl 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate?
(2,2-dichlorocyclopropyl)methyl 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate has a molecular weight of 408.07 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dichlorocyclopropyl)methyl 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate is sourced from PubChem (CID 18286795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).