ethyl 2-[5-(bromomethyl)-4-chloro-6-oxopyridazin-1-yl]acetate

C9H10BrClN2O3 — CID 162727641

IUPACethyl 2-[5-(bromomethyl)-4-chloro-6-oxopyridazin-1-yl]acetate
SMILESCCOC(=O)Cn1ncc(Cl)c(CBr)c1=O
InChIInChI=1S/C9H10BrClN2O3/c1-2-16-8(14)5-13-9(15)6(3-10)7(11)4-12-13/h4H,2-3,5H2,1H3
InChIKeyPWJXISZLORCLFG-UHFFFAOYSA-N
MW309.55 g/mol
LogP1.35
Rot. Bonds4

About ethyl 2-[5-(bromomethyl)-4-chloro-6-oxopyridazin-1-yl]acetate

ethyl 2-[5-(bromomethyl)-4-chloro-6-oxopyridazin-1-yl]acetate (PubChem CID 162727641) has the molecular formula C9H10BrClN2O3 and a molecular weight of 309.55 g/mol. Its IUPAC name is ethyl 2-[5-(bromomethyl)-4-chloro-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(bromomethyl)-4-chloro-6-oxopyridazin-1-yl]acetate
PubChem CID162727641
Molecular FormulaC9H10BrClN2O3
Molecular Weight309.55 g/mol
Exact Mass307.96
IUPAC Nameethyl 2-[5-(bromomethyl)-4-chloro-6-oxopyridazin-1-yl]acetate
SMILESCCOC(=O)Cn1ncc(Cl)c(CBr)c1=O
InChIInChI=1S/C9H10BrClN2O3/c1-2-16-8(14)5-13-9(15)6(3-10)7(11)4-12-13/h4H,2-3,5H2,1H3
InChIKeyPWJXISZLORCLFG-UHFFFAOYSA-N
XLogP1.35
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.55
LogP ≤ 51.35
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 ethyl 2-[5-(bromomethyl)-4-chloro-6-oxopyridazin-1-yl]acetate?
The IUPAC name of ethyl 2-[5-(bromomethyl)-4-chloro-6-oxopyridazin-1-yl]acetate (CID 162727641) is ethyl 2-[5-(bromomethyl)-4-chloro-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(bromomethyl)-4-chloro-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-(bromomethyl)-4-chloro-6-oxopyridazin-1-yl]acetate is CCOC(=O)Cn1ncc(Cl)c(CBr)c1=O.
What is the InChIKey of ethyl 2-[5-(bromomethyl)-4-chloro-6-oxopyridazin-1-yl]acetate?
The InChIKey is PWJXISZLORCLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClN2O3/c1-2-16-8(14)5-13-9(15)6(3-10)7(11)4-12-13/h4H,2-3,5H2,1H3.
What are the key properties of ethyl 2-[5-(bromomethyl)-4-chloro-6-oxopyridazin-1-yl]acetate?
ethyl 2-[5-(bromomethyl)-4-chloro-6-oxopyridazin-1-yl]acetate has a molecular weight of 309.55 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(bromomethyl)-4-chloro-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 162727641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).