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

C12H7Cl3N2O3 — CID 1474461

IUPAC(4,5-dichloro-6-oxopyridazin-1-yl)methyl 2-chlorobenzoate
SMILESO=C(OCn1ncc(Cl)c(Cl)c1=O)c1ccccc1Cl
InChIInChI=1S/C12H7Cl3N2O3/c13-8-4-2-1-3-7(8)12(19)20-6-17-11(18)10(15)9(14)5-16-17/h1-5H,6H2
InChIKeyXUUFIOHTEHAJQL-UHFFFAOYSA-N
MW333.56 g/mol
LogP3.02
Rot. Bonds3

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

(4,5-dichloro-6-oxopyridazin-1-yl)methyl 2-chlorobenzoate (PubChem CID 1474461) has the molecular formula C12H7Cl3N2O3 and a molecular weight of 333.56 g/mol. Its IUPAC name is (4,5-dichloro-6-oxopyridazin-1-yl)methyl 2-chlorobenzoate.

Molecular Properties

Compound Name(4,5-dichloro-6-oxopyridazin-1-yl)methyl 2-chlorobenzoate
PubChem CID1474461
Molecular FormulaC12H7Cl3N2O3
Molecular Weight333.56 g/mol
Exact Mass331.95
IUPAC Name(4,5-dichloro-6-oxopyridazin-1-yl)methyl 2-chlorobenzoate
SMILESO=C(OCn1ncc(Cl)c(Cl)c1=O)c1ccccc1Cl
InChIInChI=1S/C12H7Cl3N2O3/c13-8-4-2-1-3-7(8)12(19)20-6-17-11(18)10(15)9(14)5-16-17/h1-5H,6H2
InChIKeyXUUFIOHTEHAJQL-UHFFFAOYSA-N
XLogP3.02
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.56
LogP ≤ 53.02
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-chlorobenzoate?
The IUPAC name of (4,5-dichloro-6-oxopyridazin-1-yl)methyl 2-chlorobenzoate (CID 1474461) is (4,5-dichloro-6-oxopyridazin-1-yl)methyl 2-chlorobenzoate.
What is the SMILES notation for (4,5-dichloro-6-oxopyridazin-1-yl)methyl 2-chlorobenzoate?
The canonical SMILES for (4,5-dichloro-6-oxopyridazin-1-yl)methyl 2-chlorobenzoate is O=C(OCn1ncc(Cl)c(Cl)c1=O)c1ccccc1Cl.
What is the InChIKey of (4,5-dichloro-6-oxopyridazin-1-yl)methyl 2-chlorobenzoate?
The InChIKey is XUUFIOHTEHAJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl3N2O3/c13-8-4-2-1-3-7(8)12(19)20-6-17-11(18)10(15)9(14)5-16-17/h1-5H,6H2.
What are the key properties of (4,5-dichloro-6-oxopyridazin-1-yl)methyl 2-chlorobenzoate?
(4,5-dichloro-6-oxopyridazin-1-yl)methyl 2-chlorobenzoate has a molecular weight of 333.56 g/mol, XLogP of 3.02, 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-chlorobenzoate is sourced from PubChem (CID 1474461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).