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

C12H6Cl4N2O3 — CID 75176335

IUPAC(4,5-dichloro-6-oxopyridazin-1-yl)methyl 2,4-dichlorobenzoate
SMILESO=C(OCn1ncc(Cl)c(Cl)c1=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H6Cl4N2O3/c13-6-1-2-7(8(14)3-6)12(20)21-5-18-11(19)10(16)9(15)4-17-18/h1-4H,5H2
InChIKeyBNJREAJOOLNKSX-UHFFFAOYSA-N
MW368.00 g/mol
LogP3.67
Rot. Bonds3

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

(4,5-dichloro-6-oxopyridazin-1-yl)methyl 2,4-dichlorobenzoate (PubChem CID 75176335) has the molecular formula C12H6Cl4N2O3 and a molecular weight of 368.00 g/mol. Its IUPAC name is (4,5-dichloro-6-oxopyridazin-1-yl)methyl 2,4-dichlorobenzoate.

Molecular Properties

Compound Name(4,5-dichloro-6-oxopyridazin-1-yl)methyl 2,4-dichlorobenzoate
PubChem CID75176335
Molecular FormulaC12H6Cl4N2O3
Molecular Weight368.00 g/mol
Exact Mass365.91
IUPAC Name(4,5-dichloro-6-oxopyridazin-1-yl)methyl 2,4-dichlorobenzoate
SMILESO=C(OCn1ncc(Cl)c(Cl)c1=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H6Cl4N2O3/c13-6-1-2-7(8(14)3-6)12(20)21-5-18-11(19)10(16)9(15)4-17-18/h1-4H,5H2
InChIKeyBNJREAJOOLNKSX-UHFFFAOYSA-N
XLogP3.67
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.00
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4,5-dichloro-6-oxopyridazin-1-yl)methyl 2,4-dichlorobenzoate?
The IUPAC name of (4,5-dichloro-6-oxopyridazin-1-yl)methyl 2,4-dichlorobenzoate (CID 75176335) is (4,5-dichloro-6-oxopyridazin-1-yl)methyl 2,4-dichlorobenzoate.
What is the SMILES notation for (4,5-dichloro-6-oxopyridazin-1-yl)methyl 2,4-dichlorobenzoate?
The canonical SMILES for (4,5-dichloro-6-oxopyridazin-1-yl)methyl 2,4-dichlorobenzoate is O=C(OCn1ncc(Cl)c(Cl)c1=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of (4,5-dichloro-6-oxopyridazin-1-yl)methyl 2,4-dichlorobenzoate?
The InChIKey is BNJREAJOOLNKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl4N2O3/c13-6-1-2-7(8(14)3-6)12(20)21-5-18-11(19)10(16)9(15)4-17-18/h1-4H,5H2.
What are the key properties of (4,5-dichloro-6-oxopyridazin-1-yl)methyl 2,4-dichlorobenzoate?
(4,5-dichloro-6-oxopyridazin-1-yl)methyl 2,4-dichlorobenzoate has a molecular weight of 368.00 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dichloro-6-oxopyridazin-1-yl)methyl 2,4-dichlorobenzoate is sourced from PubChem (CID 75176335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).