4-bromo-2-methylphthalazin-1-one

C9H7BrN2O — CID 50994048

IUPAC4-bromo-2-methylphthalazin-1-one
SMILESCn1nc(Br)c2ccccc2c1=O
InChIInChI=1S/C9H7BrN2O/c1-12-9(13)7-5-3-2-4-6(7)8(10)11-12/h2-5H,1H3
InChIKeyKMHJUYMJPHKSQS-UHFFFAOYSA-N
MW239.07 g/mol
LogP1.70
Rot. Bonds

About 4-bromo-2-methylphthalazin-1-one

4-bromo-2-methylphthalazin-1-one (PubChem CID 50994048) has the molecular formula C9H7BrN2O and a molecular weight of 239.07 g/mol. Its IUPAC name is 4-bromo-2-methylphthalazin-1-one.

Molecular Properties

Compound Name4-bromo-2-methylphthalazin-1-one
PubChem CID50994048
Molecular FormulaC9H7BrN2O
Molecular Weight239.07 g/mol
Exact Mass237.97
IUPAC Name4-bromo-2-methylphthalazin-1-one
SMILESCn1nc(Br)c2ccccc2c1=O
InChIInChI=1S/C9H7BrN2O/c1-12-9(13)7-5-3-2-4-6(7)8(10)11-12/h2-5H,1H3
InChIKeyKMHJUYMJPHKSQS-UHFFFAOYSA-N
XLogP1.70
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.07
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methylphthalazin-1-one?
The IUPAC name of 4-bromo-2-methylphthalazin-1-one (CID 50994048) is 4-bromo-2-methylphthalazin-1-one.
What is the SMILES notation for 4-bromo-2-methylphthalazin-1-one?
The canonical SMILES for 4-bromo-2-methylphthalazin-1-one is Cn1nc(Br)c2ccccc2c1=O.
What is the InChIKey of 4-bromo-2-methylphthalazin-1-one?
The InChIKey is KMHJUYMJPHKSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O/c1-12-9(13)7-5-3-2-4-6(7)8(10)11-12/h2-5H,1H3.
What are the key properties of 4-bromo-2-methylphthalazin-1-one?
4-bromo-2-methylphthalazin-1-one has a molecular weight of 239.07 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methylphthalazin-1-one is sourced from PubChem (CID 50994048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).