6-bromo-2H-phthalazin-1-one

C8H5BrN2O — CID 11535918

IUPAC6-bromo-2H-phthalazin-1-one
SMILESO=c1[nH]ncc2cc(Br)ccc12
InChIInChI=1S/C8H5BrN2O/c9-6-1-2-7-5(3-6)4-10-11-8(7)12/h1-4H,(H,11,12)
InChIKeyQMONLZVJOOMKRW-UHFFFAOYSA-N
MW225.05 g/mol
LogP1.69
Rot. Bonds

About 6-bromo-2H-phthalazin-1-one

6-bromo-2H-phthalazin-1-one (PubChem CID 11535918) has the molecular formula C8H5BrN2O and a molecular weight of 225.05 g/mol. Its IUPAC name is 6-bromo-2H-phthalazin-1-one.

Molecular Properties

Compound Name6-bromo-2H-phthalazin-1-one
PubChem CID11535918
Molecular FormulaC8H5BrN2O
Molecular Weight225.05 g/mol
Exact Mass223.96
IUPAC Name6-bromo-2H-phthalazin-1-one
SMILESO=c1[nH]ncc2cc(Br)ccc12
InChIInChI=1S/C8H5BrN2O/c9-6-1-2-7-5(3-6)4-10-11-8(7)12/h1-4H,(H,11,12)
InChIKeyQMONLZVJOOMKRW-UHFFFAOYSA-N
XLogP1.69
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.05
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2H-phthalazin-1-one?
The IUPAC name of 6-bromo-2H-phthalazin-1-one (CID 11535918) is 6-bromo-2H-phthalazin-1-one.
What is the SMILES notation for 6-bromo-2H-phthalazin-1-one?
The canonical SMILES for 6-bromo-2H-phthalazin-1-one is O=c1[nH]ncc2cc(Br)ccc12.
What is the InChIKey of 6-bromo-2H-phthalazin-1-one?
The InChIKey is QMONLZVJOOMKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN2O/c9-6-1-2-7-5(3-6)4-10-11-8(7)12/h1-4H,(H,11,12).
What are the key properties of 6-bromo-2H-phthalazin-1-one?
6-bromo-2H-phthalazin-1-one has a molecular weight of 225.05 g/mol, XLogP of 1.69, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2H-phthalazin-1-one is sourced from PubChem (CID 11535918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).