4-bromo-5-(2-bromoethoxy)-2-propylpyridazin-3-one

C9H12Br2N2O2 — CID 11382221

IUPAC4-bromo-5-(2-bromoethoxy)-2-propylpyridazin-3-one
SMILESCCCn1ncc(OCCBr)c(Br)c1=O
InChIInChI=1S/C9H12Br2N2O2/c1-2-4-13-9(14)8(11)7(6-12-13)15-5-3-10/h6H,2-5H2,1H3
InChIKeyFBEUAUCOUBLFEQ-UHFFFAOYSA-N
MW340.02 g/mol
LogP2.19
Rot. Bonds5

About 4-bromo-5-(2-bromoethoxy)-2-propylpyridazin-3-one

4-bromo-5-(2-bromoethoxy)-2-propylpyridazin-3-one (PubChem CID 11382221) has the molecular formula C9H12Br2N2O2 and a molecular weight of 340.02 g/mol. Its IUPAC name is 4-bromo-5-(2-bromoethoxy)-2-propylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(2-bromoethoxy)-2-propylpyridazin-3-one
PubChem CID11382221
Molecular FormulaC9H12Br2N2O2
Molecular Weight340.02 g/mol
Exact Mass337.93
IUPAC Name4-bromo-5-(2-bromoethoxy)-2-propylpyridazin-3-one
SMILESCCCn1ncc(OCCBr)c(Br)c1=O
InChIInChI=1S/C9H12Br2N2O2/c1-2-4-13-9(14)8(11)7(6-12-13)15-5-3-10/h6H,2-5H2,1H3
InChIKeyFBEUAUCOUBLFEQ-UHFFFAOYSA-N
XLogP2.19
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.02
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-bromo-5-(2-bromoethoxy)-2-propylpyridazin-3-one?
The IUPAC name of 4-bromo-5-(2-bromoethoxy)-2-propylpyridazin-3-one (CID 11382221) is 4-bromo-5-(2-bromoethoxy)-2-propylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(2-bromoethoxy)-2-propylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-(2-bromoethoxy)-2-propylpyridazin-3-one is CCCn1ncc(OCCBr)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-(2-bromoethoxy)-2-propylpyridazin-3-one?
The InChIKey is FBEUAUCOUBLFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Br2N2O2/c1-2-4-13-9(14)8(11)7(6-12-13)15-5-3-10/h6H,2-5H2,1H3.
What are the key properties of 4-bromo-5-(2-bromoethoxy)-2-propylpyridazin-3-one?
4-bromo-5-(2-bromoethoxy)-2-propylpyridazin-3-one has a molecular weight of 340.02 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(2-bromoethoxy)-2-propylpyridazin-3-one is sourced from PubChem (CID 11382221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).