2-(4-bromo-3-oxo(414C)butyl)isoindole-1,3-dione

C12H10BrNO3 — CID 10334833

IUPAC2-(4-bromo-3-oxo(414C)butyl)isoindole-1,3-dione
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)[14CH2]Br
InChIInChI=1S/C12H10BrNO3/c13-7-8(15)5-6-14-11(16)9-3-1-2-4-10(9)12(14)17/h1-4H,5-7H2/i7+2
InChIKeyPTPZBCHKQSHXQZ-WGGUOBTBSA-N
MW298.11 g/mol
LogP1.64
Rot. Bonds4

About 2-(4-bromo-3-oxo(414C)butyl)isoindole-1,3-dione

2-(4-bromo-3-oxo(414C)butyl)isoindole-1,3-dione (PubChem CID 10334833) has the molecular formula C12H10BrNO3 and a molecular weight of 298.11 g/mol. Its IUPAC name is 2-(4-bromo-3-oxo(414C)butyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-bromo-3-oxo(414C)butyl)isoindole-1,3-dione
PubChem CID10334833
Molecular FormulaC12H10BrNO3
Molecular Weight298.11 g/mol
Exact Mass296.99
IUPAC Name2-(4-bromo-3-oxo(414C)butyl)isoindole-1,3-dione
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)[14CH2]Br
InChIInChI=1S/C12H10BrNO3/c13-7-8(15)5-6-14-11(16)9-3-1-2-4-10(9)12(14)17/h1-4H,5-7H2/i7+2
InChIKeyPTPZBCHKQSHXQZ-WGGUOBTBSA-N
XLogP1.64
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.11
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(1,3-dioxoisoindol-2-yl)-3-oxopropyl]isoindole-1,3-dione
CID 23374871
2-[3-(bromomethyl)but-3-enyl]isoindole-1,3-dione
CID 66603406
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[3-(4-bromophenyl)-3-oxopropyl]isoindole-1,3-dione
CID 59446740
5-(1,3-dioxoisoindol-2-yl)pentanamide
CID 86775352
2-(2-aminoethyl)isoindole-1,3-dione;hydrochloride
CID 22063849
2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione
CID 19698937
2-(4-hydroxybutyl)isoindole-1,3-dione;2-(3-hydroxypropyl)isoindole-1,3-dione
CID 21468228
6-(1,3-dioxoisoindol-2-yl)hexanoic acid;manganese
CID 174657326
3-(1,3-dioxoisoindol-2-yl)-N-methoxypropanamide
CID 51074410
2-(1,3-dioxoisoindol-2-yl)acetyl chloride
CID 11031536
3-(1,3-dioxoisoindol-2-yl)-N-phenylpropanamide;ethane
CID 90892974

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-oxo(414C)butyl)isoindole-1,3-dione?
The IUPAC name of 2-(4-bromo-3-oxo(414C)butyl)isoindole-1,3-dione (CID 10334833) is 2-(4-bromo-3-oxo(414C)butyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(4-bromo-3-oxo(414C)butyl)isoindole-1,3-dione?
The canonical SMILES for 2-(4-bromo-3-oxo(414C)butyl)isoindole-1,3-dione is O=C(CCN1C(=O)c2ccccc2C1=O)[14CH2]Br.
What is the InChIKey of 2-(4-bromo-3-oxo(414C)butyl)isoindole-1,3-dione?
The InChIKey is PTPZBCHKQSHXQZ-WGGUOBTBSA-N. The full InChI is InChI=1S/C12H10BrNO3/c13-7-8(15)5-6-14-11(16)9-3-1-2-4-10(9)12(14)17/h1-4H,5-7H2/i7+2.
What are the key properties of 2-(4-bromo-3-oxo(414C)butyl)isoindole-1,3-dione?
2-(4-bromo-3-oxo(414C)butyl)isoindole-1,3-dione has a molecular weight of 298.11 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-oxo(414C)butyl)isoindole-1,3-dione is sourced from PubChem (CID 10334833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).