ethyl 2-(3-bromo-4,5-dichloro-6-oxopyridazin-1-yl)propanoate

C9H9BrCl2N2O3 — CID 162727377

IUPACethyl 2-(3-bromo-4,5-dichloro-6-oxopyridazin-1-yl)propanoate
SMILESCCOC(=O)C(C)n1nc(Br)c(Cl)c(Cl)c1=O
InChIInChI=1S/C9H9BrCl2N2O3/c1-3-17-9(16)4(2)14-8(15)6(12)5(11)7(10)13-14/h4H,3H2,1-2H3
InChIKeyULDJQFNWBDXEKO-UHFFFAOYSA-N
MW343.99 g/mol
LogP2.44
Rot. Bonds3

About ethyl 2-(3-bromo-4,5-dichloro-6-oxopyridazin-1-yl)propanoate

ethyl 2-(3-bromo-4,5-dichloro-6-oxopyridazin-1-yl)propanoate (PubChem CID 162727377) has the molecular formula C9H9BrCl2N2O3 and a molecular weight of 343.99 g/mol. Its IUPAC name is ethyl 2-(3-bromo-4,5-dichloro-6-oxopyridazin-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-4,5-dichloro-6-oxopyridazin-1-yl)propanoate
PubChem CID162727377
Molecular FormulaC9H9BrCl2N2O3
Molecular Weight343.99 g/mol
Exact Mass341.92
IUPAC Nameethyl 2-(3-bromo-4,5-dichloro-6-oxopyridazin-1-yl)propanoate
SMILESCCOC(=O)C(C)n1nc(Br)c(Cl)c(Cl)c1=O
InChIInChI=1S/C9H9BrCl2N2O3/c1-3-17-9(16)4(2)14-8(15)6(12)5(11)7(10)13-14/h4H,3H2,1-2H3
InChIKeyULDJQFNWBDXEKO-UHFFFAOYSA-N
XLogP2.44
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.99
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-4,5-dichloro-6-oxopyridazin-1-yl)propanoate?
The IUPAC name of ethyl 2-(3-bromo-4,5-dichloro-6-oxopyridazin-1-yl)propanoate (CID 162727377) is ethyl 2-(3-bromo-4,5-dichloro-6-oxopyridazin-1-yl)propanoate.
What is the SMILES notation for ethyl 2-(3-bromo-4,5-dichloro-6-oxopyridazin-1-yl)propanoate?
The canonical SMILES for ethyl 2-(3-bromo-4,5-dichloro-6-oxopyridazin-1-yl)propanoate is CCOC(=O)C(C)n1nc(Br)c(Cl)c(Cl)c1=O.
What is the InChIKey of ethyl 2-(3-bromo-4,5-dichloro-6-oxopyridazin-1-yl)propanoate?
The InChIKey is ULDJQFNWBDXEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrCl2N2O3/c1-3-17-9(16)4(2)14-8(15)6(12)5(11)7(10)13-14/h4H,3H2,1-2H3.
What are the key properties of ethyl 2-(3-bromo-4,5-dichloro-6-oxopyridazin-1-yl)propanoate?
ethyl 2-(3-bromo-4,5-dichloro-6-oxopyridazin-1-yl)propanoate has a molecular weight of 343.99 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-4,5-dichloro-6-oxopyridazin-1-yl)propanoate is sourced from PubChem (CID 162727377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).