3-[2-(bromomethyl)-2-ethylbutyl]-2H-phthalazine-1,4-dione

C15H19BrN2O2 — CID 64999038

IUPAC3-[2-(bromomethyl)-2-ethylbutyl]-2H-phthalazine-1,4-dione
SMILESCCC(CC)(CBr)Cn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C15H19BrN2O2/c1-3-15(4-2,9-16)10-18-14(20)12-8-6-5-7-11(12)13(19)17-18/h5-8H,3-4,9-10H2,1-2H3,(H,17,19)
InChIKeyBIARCDHELFSNOT-UHFFFAOYSA-N
MW339.23 g/mol
LogP2.89
Rot. Bonds5

About 3-[2-(bromomethyl)-2-ethylbutyl]-2H-phthalazine-1,4-dione

3-[2-(bromomethyl)-2-ethylbutyl]-2H-phthalazine-1,4-dione (PubChem CID 64999038) has the molecular formula C15H19BrN2O2 and a molecular weight of 339.23 g/mol. Its IUPAC name is 3-[2-(bromomethyl)-2-ethylbutyl]-2H-phthalazine-1,4-dione.

Molecular Properties

Compound Name3-[2-(bromomethyl)-2-ethylbutyl]-2H-phthalazine-1,4-dione
PubChem CID64999038
Molecular FormulaC15H19BrN2O2
Molecular Weight339.23 g/mol
Exact Mass338.06
IUPAC Name3-[2-(bromomethyl)-2-ethylbutyl]-2H-phthalazine-1,4-dione
SMILESCCC(CC)(CBr)Cn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C15H19BrN2O2/c1-3-15(4-2,9-16)10-18-14(20)12-8-6-5-7-11(12)13(19)17-18/h5-8H,3-4,9-10H2,1-2H3,(H,17,19)
InChIKeyBIARCDHELFSNOT-UHFFFAOYSA-N
XLogP2.89
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[2-(bromomethyl)-2-ethylbutyl]-2H-phthalazine-1,4-dione?
The IUPAC name of 3-[2-(bromomethyl)-2-ethylbutyl]-2H-phthalazine-1,4-dione (CID 64999038) is 3-[2-(bromomethyl)-2-ethylbutyl]-2H-phthalazine-1,4-dione.
What is the SMILES notation for 3-[2-(bromomethyl)-2-ethylbutyl]-2H-phthalazine-1,4-dione?
The canonical SMILES for 3-[2-(bromomethyl)-2-ethylbutyl]-2H-phthalazine-1,4-dione is CCC(CC)(CBr)Cn1[nH]c(=O)c2ccccc2c1=O.
What is the InChIKey of 3-[2-(bromomethyl)-2-ethylbutyl]-2H-phthalazine-1,4-dione?
The InChIKey is BIARCDHELFSNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2/c1-3-15(4-2,9-16)10-18-14(20)12-8-6-5-7-11(12)13(19)17-18/h5-8H,3-4,9-10H2,1-2H3,(H,17,19).
What are the key properties of 3-[2-(bromomethyl)-2-ethylbutyl]-2H-phthalazine-1,4-dione?
3-[2-(bromomethyl)-2-ethylbutyl]-2H-phthalazine-1,4-dione has a molecular weight of 339.23 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)-2-ethylbutyl]-2H-phthalazine-1,4-dione is sourced from PubChem (CID 64999038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).