4-[bromo(chloro)methyl]-2H-phthalazin-1-one

C9H6BrClN2O — CID 119091075

IUPAC4-[bromo(chloro)methyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(C(Cl)Br)c2ccccc12
InChIInChI=1S/C9H6BrClN2O/c10-8(11)7-5-3-1-2-4-6(5)9(14)13-12-7/h1-4,8H,(H,13,14)
InChIKeyZKONNOLNZHSBHS-UHFFFAOYSA-N
MW273.52 g/mol
LogP2.56
Rot. Bonds1

About 4-[bromo(chloro)methyl]-2H-phthalazin-1-one

4-[bromo(chloro)methyl]-2H-phthalazin-1-one (PubChem CID 119091075) has the molecular formula C9H6BrClN2O and a molecular weight of 273.52 g/mol. Its IUPAC name is 4-[bromo(chloro)methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[bromo(chloro)methyl]-2H-phthalazin-1-one
PubChem CID119091075
Molecular FormulaC9H6BrClN2O
Molecular Weight273.52 g/mol
Exact Mass271.94
IUPAC Name4-[bromo(chloro)methyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(C(Cl)Br)c2ccccc12
InChIInChI=1S/C9H6BrClN2O/c10-8(11)7-5-3-1-2-4-6(5)9(14)13-12-7/h1-4,8H,(H,13,14)
InChIKeyZKONNOLNZHSBHS-UHFFFAOYSA-N
XLogP2.56
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.52
LogP ≤ 52.56
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 4-[bromo(chloro)methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[bromo(chloro)methyl]-2H-phthalazin-1-one (CID 119091075) is 4-[bromo(chloro)methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[bromo(chloro)methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[bromo(chloro)methyl]-2H-phthalazin-1-one is O=c1[nH]nc(C(Cl)Br)c2ccccc12.
What is the InChIKey of 4-[bromo(chloro)methyl]-2H-phthalazin-1-one?
The InChIKey is ZKONNOLNZHSBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClN2O/c10-8(11)7-5-3-1-2-4-6(5)9(14)13-12-7/h1-4,8H,(H,13,14).
What are the key properties of 4-[bromo(chloro)methyl]-2H-phthalazin-1-one?
4-[bromo(chloro)methyl]-2H-phthalazin-1-one has a molecular weight of 273.52 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo(chloro)methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 119091075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).