6-bromo-4-(1-bromoethyl)-2H-phthalazin-1-one

C10H8Br2N2O — CID 169220146

IUPAC6-bromo-4-(1-bromoethyl)-2H-phthalazin-1-one
SMILESCC(Br)c1n[nH]c(=O)c2ccc(Br)cc12
InChIInChI=1S/C10H8Br2N2O/c1-5(11)9-8-4-6(12)2-3-7(8)10(15)14-13-9/h2-5H,1H3,(H,14,15)
InChIKeyZRDOVMIQELLVEC-UHFFFAOYSA-N
MW332.00 g/mol
LogP3.14
Rot. Bonds1

About 6-bromo-4-(1-bromoethyl)-2H-phthalazin-1-one

6-bromo-4-(1-bromoethyl)-2H-phthalazin-1-one (PubChem CID 169220146) has the molecular formula C10H8Br2N2O and a molecular weight of 332.00 g/mol. Its IUPAC name is 6-bromo-4-(1-bromoethyl)-2H-phthalazin-1-one.

Molecular Properties

Compound Name6-bromo-4-(1-bromoethyl)-2H-phthalazin-1-one
PubChem CID169220146
Molecular FormulaC10H8Br2N2O
Molecular Weight332.00 g/mol
Exact Mass329.90
IUPAC Name6-bromo-4-(1-bromoethyl)-2H-phthalazin-1-one
SMILESCC(Br)c1n[nH]c(=O)c2ccc(Br)cc12
InChIInChI=1S/C10H8Br2N2O/c1-5(11)9-8-4-6(12)2-3-7(8)10(15)14-13-9/h2-5H,1H3,(H,14,15)
InChIKeyZRDOVMIQELLVEC-UHFFFAOYSA-N
XLogP3.14
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.00
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 6-bromo-4-(1-bromoethyl)-2H-phthalazin-1-one?
The IUPAC name of 6-bromo-4-(1-bromoethyl)-2H-phthalazin-1-one (CID 169220146) is 6-bromo-4-(1-bromoethyl)-2H-phthalazin-1-one.
What is the SMILES notation for 6-bromo-4-(1-bromoethyl)-2H-phthalazin-1-one?
The canonical SMILES for 6-bromo-4-(1-bromoethyl)-2H-phthalazin-1-one is CC(Br)c1n[nH]c(=O)c2ccc(Br)cc12.
What is the InChIKey of 6-bromo-4-(1-bromoethyl)-2H-phthalazin-1-one?
The InChIKey is ZRDOVMIQELLVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Br2N2O/c1-5(11)9-8-4-6(12)2-3-7(8)10(15)14-13-9/h2-5H,1H3,(H,14,15).
What are the key properties of 6-bromo-4-(1-bromoethyl)-2H-phthalazin-1-one?
6-bromo-4-(1-bromoethyl)-2H-phthalazin-1-one has a molecular weight of 332.00 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-(1-bromoethyl)-2H-phthalazin-1-one is sourced from PubChem (CID 169220146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).