2-[3-(bromomethyl)but-3-enyl]isoindole-1,3-dione

C13H12BrNO2 — CID 66603406

IUPAC2-[3-(bromomethyl)but-3-enyl]isoindole-1,3-dione
SMILESC=C(CBr)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H12BrNO2/c1-9(8-14)6-7-15-12(16)10-4-2-3-5-11(10)13(15)17/h2-5H,1,6-8H2
InChIKeyHSVDPUADFZEBBH-UHFFFAOYSA-N
MW294.15 g/mol
LogP2.62
Rot. Bonds4

About 2-[3-(bromomethyl)but-3-enyl]isoindole-1,3-dione

2-[3-(bromomethyl)but-3-enyl]isoindole-1,3-dione (PubChem CID 66603406) has the molecular formula C13H12BrNO2 and a molecular weight of 294.15 g/mol. Its IUPAC name is 2-[3-(bromomethyl)but-3-enyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(bromomethyl)but-3-enyl]isoindole-1,3-dione
PubChem CID66603406
Molecular FormulaC13H12BrNO2
Molecular Weight294.15 g/mol
Exact Mass293.01
IUPAC Name2-[3-(bromomethyl)but-3-enyl]isoindole-1,3-dione
SMILESC=C(CBr)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H12BrNO2/c1-9(8-14)6-7-15-12(16)10-4-2-3-5-11(10)13(15)17/h2-5H,1,6-8H2
InChIKeyHSVDPUADFZEBBH-UHFFFAOYSA-N
XLogP2.62
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[3-(bromomethyl)but-3-enyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-bromo-3-oxo(414C)butyl)isoindole-1,3-dione
CID 10334833
2-[3-(1,3-dioxoisoindol-2-yl)-3-oxopropyl]isoindole-1,3-dione
CID 23374871
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione
CID 19698937
2-[3-(4-bromophenyl)-3-oxopropyl]isoindole-1,3-dione
CID 59446740
CID 57427465
CID 57427465
[5-(1,3-dioxoisoindol-2-yl)-3-oxopent-1-en-2-yl] benzoate
CID 101466449
5-(1,3-dioxoisoindol-2-yl)pentanamide
CID 86775352
3-(1,3-dioxoisoindol-2-yl)-N-phenylpropanamide;ethane
CID 90892974
2-(2-hydroperoxyethyl)isoindole-1,3-dione
CID 144780934
2-(2-aminoethyl)isoindole-1,3-dione;hydrochloride
CID 22063849
hydron;2-propylisoindole-1,3-dione
CID 174827386

Frequently Asked Questions

What is the IUPAC name of 2-[3-(bromomethyl)but-3-enyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(bromomethyl)but-3-enyl]isoindole-1,3-dione (CID 66603406) is 2-[3-(bromomethyl)but-3-enyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(bromomethyl)but-3-enyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(bromomethyl)but-3-enyl]isoindole-1,3-dione is C=C(CBr)CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[3-(bromomethyl)but-3-enyl]isoindole-1,3-dione?
The InChIKey is HSVDPUADFZEBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2/c1-9(8-14)6-7-15-12(16)10-4-2-3-5-11(10)13(15)17/h2-5H,1,6-8H2.
What are the key properties of 2-[3-(bromomethyl)but-3-enyl]isoindole-1,3-dione?
2-[3-(bromomethyl)but-3-enyl]isoindole-1,3-dione has a molecular weight of 294.15 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(bromomethyl)but-3-enyl]isoindole-1,3-dione is sourced from PubChem (CID 66603406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).