2-[(Z)-5-bromo-9-oxodec-5-enyl]isoindole-1,3-dione

C18H20BrNO3 — CID 11760619

IUPAC2-[(Z)-5-bromo-9-oxodec-5-enyl]isoindole-1,3-dione
SMILESCC(=O)CC/C=C(\Br)CCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H20BrNO3/c1-13(21)7-6-9-14(19)8-4-5-12-20-17(22)15-10-2-3-11-16(15)18(20)23/h2-3,9-11H,4-8,12H2,1H3/b14-9-
InChIKeyQDZRKTMTXSEVNR-ZROIWOOFSA-N
MW378.27 g/mol
LogP4.10
Rot. Bonds8

About 2-[(Z)-5-bromo-9-oxodec-5-enyl]isoindole-1,3-dione

2-[(Z)-5-bromo-9-oxodec-5-enyl]isoindole-1,3-dione (PubChem CID 11760619) has the molecular formula C18H20BrNO3 and a molecular weight of 378.27 g/mol. Its IUPAC name is 2-[(Z)-5-bromo-9-oxodec-5-enyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(Z)-5-bromo-9-oxodec-5-enyl]isoindole-1,3-dione
PubChem CID11760619
Molecular FormulaC18H20BrNO3
Molecular Weight378.27 g/mol
Exact Mass377.06
IUPAC Name2-[(Z)-5-bromo-9-oxodec-5-enyl]isoindole-1,3-dione
SMILESCC(=O)CC/C=C(\Br)CCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H20BrNO3/c1-13(21)7-6-9-14(19)8-4-5-12-20-17(22)15-10-2-3-11-16(15)18(20)23/h2-3,9-11H,4-8,12H2,1H3/b14-9-
InChIKeyQDZRKTMTXSEVNR-ZROIWOOFSA-N
XLogP4.10
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(Z)-5-bromo-9-oxodec-5-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-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
5-(1,3-dioxoisoindol-2-yl)pentanamide
CID 86775352
2-(6,6-dimethyl-5,7-dioxononyl)isoindole-1,3-dione
CID 167549198
5-(1,3-dioxoisoindol-2-yl)pentanehydrazide
CID 63572994
6-(1,3-dioxoisoindol-2-yl)hexanoic acid;manganese
CID 174657326
2-[6-(1,3-dioxoisoindol-2-yl)hexylidene]propanedioic acid
CID 57182197
2-(5-bromo-6-oxoheptyl)isoindole-1,3-dione
CID 89147876
2-[(Z)-6-oxo-4-phenylhept-4-enyl]isoindole-1,3-dione
CID 15833092
N-(2-acetamidoethyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 110756142
4-(1,3-dioxoisoindol-2-yl)butanal;ethane
CID 145335589
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

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-5-bromo-9-oxodec-5-enyl]isoindole-1,3-dione?
The IUPAC name of 2-[(Z)-5-bromo-9-oxodec-5-enyl]isoindole-1,3-dione (CID 11760619) is 2-[(Z)-5-bromo-9-oxodec-5-enyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(Z)-5-bromo-9-oxodec-5-enyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(Z)-5-bromo-9-oxodec-5-enyl]isoindole-1,3-dione is CC(=O)CC/C=C(\Br)CCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(Z)-5-bromo-9-oxodec-5-enyl]isoindole-1,3-dione?
The InChIKey is QDZRKTMTXSEVNR-ZROIWOOFSA-N. The full InChI is InChI=1S/C18H20BrNO3/c1-13(21)7-6-9-14(19)8-4-5-12-20-17(22)15-10-2-3-11-16(15)18(20)23/h2-3,9-11H,4-8,12H2,1H3/b14-9-.
What are the key properties of 2-[(Z)-5-bromo-9-oxodec-5-enyl]isoindole-1,3-dione?
2-[(Z)-5-bromo-9-oxodec-5-enyl]isoindole-1,3-dione has a molecular weight of 378.27 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-5-bromo-9-oxodec-5-enyl]isoindole-1,3-dione is sourced from PubChem (CID 11760619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).