2-(2-bromoethyl)-6,7-dimethoxy-4-methylphthalazin-1-one

C13H15BrN2O3 — CID 13327031

IUPAC2-(2-bromoethyl)-6,7-dimethoxy-4-methylphthalazin-1-one
SMILESCOc1cc2c(C)nn(CCBr)c(=O)c2cc1OC
InChIInChI=1S/C13H15BrN2O3/c1-8-9-6-11(18-2)12(19-3)7-10(9)13(17)16(15-8)5-4-14/h6-7H,4-5H2,1-3H3
InChIKeyYFEWNWCVZDPGOS-UHFFFAOYSA-N
MW327.18 g/mol
LogP2.12
Rot. Bonds4

About 2-(2-bromoethyl)-6,7-dimethoxy-4-methylphthalazin-1-one

2-(2-bromoethyl)-6,7-dimethoxy-4-methylphthalazin-1-one (PubChem CID 13327031) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 2-(2-bromoethyl)-6,7-dimethoxy-4-methylphthalazin-1-one.

Molecular Properties

Compound Name2-(2-bromoethyl)-6,7-dimethoxy-4-methylphthalazin-1-one
PubChem CID13327031
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name2-(2-bromoethyl)-6,7-dimethoxy-4-methylphthalazin-1-one
SMILESCOc1cc2c(C)nn(CCBr)c(=O)c2cc1OC
InChIInChI=1S/C13H15BrN2O3/c1-8-9-6-11(18-2)12(19-3)7-10(9)13(17)16(15-8)5-4-14/h6-7H,4-5H2,1-3H3
InChIKeyYFEWNWCVZDPGOS-UHFFFAOYSA-N
XLogP2.12
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(2-bromoethyl)-6,7-dimethoxy-4-methylphthalazin-1-one?
The IUPAC name of 2-(2-bromoethyl)-6,7-dimethoxy-4-methylphthalazin-1-one (CID 13327031) is 2-(2-bromoethyl)-6,7-dimethoxy-4-methylphthalazin-1-one.
What is the SMILES notation for 2-(2-bromoethyl)-6,7-dimethoxy-4-methylphthalazin-1-one?
The canonical SMILES for 2-(2-bromoethyl)-6,7-dimethoxy-4-methylphthalazin-1-one is COc1cc2c(C)nn(CCBr)c(=O)c2cc1OC.
What is the InChIKey of 2-(2-bromoethyl)-6,7-dimethoxy-4-methylphthalazin-1-one?
The InChIKey is YFEWNWCVZDPGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-8-9-6-11(18-2)12(19-3)7-10(9)13(17)16(15-8)5-4-14/h6-7H,4-5H2,1-3H3.
What are the key properties of 2-(2-bromoethyl)-6,7-dimethoxy-4-methylphthalazin-1-one?
2-(2-bromoethyl)-6,7-dimethoxy-4-methylphthalazin-1-one has a molecular weight of 327.18 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethyl)-6,7-dimethoxy-4-methylphthalazin-1-one is sourced from PubChem (CID 13327031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).