2-[(6-bromo-4-oxo-1H-phthalazin-1-yl)methyl]isoindole-1,3-dione

C17H10BrN3O3 — CID 166175987

IUPAC2-[(6-bromo-4-oxo-1H-phthalazin-1-yl)methyl]isoindole-1,3-dione
SMILESO=C1N=NC(CN2C(=O)c3ccccc3C2=O)c2ccc(Br)cc21
InChIInChI=1S/C17H10BrN3O3/c18-9-5-6-10-13(7-9)15(22)20-19-14(10)8-21-16(23)11-3-1-2-4-12(11)17(21)24/h1-7,14H,8H2
InChIKeyUBJCOJOIKGOTTQ-UHFFFAOYSA-N
MW384.19 g/mol
LogP3.39
Rot. Bonds2

About 2-[(6-bromo-4-oxo-1H-phthalazin-1-yl)methyl]isoindole-1,3-dione

2-[(6-bromo-4-oxo-1H-phthalazin-1-yl)methyl]isoindole-1,3-dione (PubChem CID 166175987) has the molecular formula C17H10BrN3O3 and a molecular weight of 384.19 g/mol. Its IUPAC name is 2-[(6-bromo-4-oxo-1H-phthalazin-1-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(6-bromo-4-oxo-1H-phthalazin-1-yl)methyl]isoindole-1,3-dione
PubChem CID166175987
Molecular FormulaC17H10BrN3O3
Molecular Weight384.19 g/mol
Exact Mass382.99
IUPAC Name2-[(6-bromo-4-oxo-1H-phthalazin-1-yl)methyl]isoindole-1,3-dione
SMILESO=C1N=NC(CN2C(=O)c3ccccc3C2=O)c2ccc(Br)cc21
InChIInChI=1S/C17H10BrN3O3/c18-9-5-6-10-13(7-9)15(22)20-19-14(10)8-21-16(23)11-3-1-2-4-12(11)17(21)24/h1-7,14H,8H2
InChIKeyUBJCOJOIKGOTTQ-UHFFFAOYSA-N
XLogP3.39
TPSA79.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.19
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-Bromo-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione
CID 44435680
2-[1-[(2-bromophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide
CID 50943089
2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide
CID 50943163
2-[1-[(3-bromophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide
CID 67191629
4-Bromo-N-methylphthalimide
CID 790105
3-(4-bromo-1-oxo-2,3-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione
CID 131986901
4-Bromo-2,N-dimethyl-N-(1-methyl-1-aza-spiro[4.5]dec-6-yl)-benzamide
CID 14548225
4-bromo-2-(2,6-dioxopiperidin-3-yl)-2,3-dihydro-1H-isoindole-1,3-dione
CID 131999631
2-(2-Bromobenzyl)isoindoline-1,3-dione
CID 334063
3-(5-Bromo-1,3-dioxo-1,3-dihydro-2H-isoindol-2-YL)-N~1~-cyclohexylpropanamide
CID 6456979
2-[2-(4-bromophenyl)-2-oxoethyl]-1H-isoindole-1,3(2H)-dione
CID 280603
3-Bromo-6-methylindeno[1,2-c]isoquinoline-5,11-dione
CID 71600569

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-4-oxo-1H-phthalazin-1-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(6-bromo-4-oxo-1H-phthalazin-1-yl)methyl]isoindole-1,3-dione (CID 166175987) is 2-[(6-bromo-4-oxo-1H-phthalazin-1-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(6-bromo-4-oxo-1H-phthalazin-1-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(6-bromo-4-oxo-1H-phthalazin-1-yl)methyl]isoindole-1,3-dione is O=C1N=NC(CN2C(=O)c3ccccc3C2=O)c2ccc(Br)cc21.
What is the InChIKey of 2-[(6-bromo-4-oxo-1H-phthalazin-1-yl)methyl]isoindole-1,3-dione?
The InChIKey is UBJCOJOIKGOTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrN3O3/c18-9-5-6-10-13(7-9)15(22)20-19-14(10)8-21-16(23)11-3-1-2-4-12(11)17(21)24/h1-7,14H,8H2.
What are the key properties of 2-[(6-bromo-4-oxo-1H-phthalazin-1-yl)methyl]isoindole-1,3-dione?
2-[(6-bromo-4-oxo-1H-phthalazin-1-yl)methyl]isoindole-1,3-dione has a molecular weight of 384.19 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-4-oxo-1H-phthalazin-1-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 166175987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).