2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione

C31H38Br2N2O4 — CID 19698937

IUPAC2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCCCBr.O=C1c2ccccc2C(=O)N1CCCCCCCCBr
InChIInChI=1S/C16H20BrNO2.C15H18BrNO2/c17-11-7-3-1-2-4-8-12-18-15(19)13-9-5-6-10-14(13)16(18)20;16-10-6-2-1-3-7-11-17-14(18)12-8-4-5-9-13(12)15(17)19/h5-6,9-10H,1-4,7-8,11-12H2;4-5,8-9H,1-3,6-7,10-11H2
InChIKeyVVXHVHRXNWHIBX-UHFFFAOYSA-N
MW662.46 g/mol
LogP7.65
Rot. Bonds15

About 2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione

2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione (PubChem CID 19698937) has the molecular formula C31H38Br2N2O4 and a molecular weight of 662.46 g/mol. Its IUPAC name is 2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione
PubChem CID19698937
Molecular FormulaC31H38Br2N2O4
Molecular Weight662.46 g/mol
Exact Mass660.12
IUPAC Name2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCCCBr.O=C1c2ccccc2C(=O)N1CCCCCCCCBr
InChIInChI=1S/C16H20BrNO2.C15H18BrNO2/c17-11-7-3-1-2-4-8-12-18-15(19)13-9-5-6-10-14(13)16(18)20;16-10-6-2-1-3-7-11-17-14(18)12-8-4-5-9-13(12)15(17)19/h5-6,9-10H,1-4,7-8,11-12H2;4-5,8-9H,1-3,6-7,10-11H2
InChIKeyVVXHVHRXNWHIBX-UHFFFAOYSA-N
XLogP7.65
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.46
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)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-(8-bromooctyl)isoindole-1,3-dione;isoindole-1,3-dione
CID 67624782
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-(8-bromooctyl)isoindole-1,3-dione;2-(8-piperidin-1-yloctyl)isoindole-1,3-dione
CID 19933508
CID 88976080
CID 88976080
2-[6-[6-(1,3-dioxoisoindol-2-yl)hexyldisulfanyl]hexyl]isoindole-1,3-dione
CID 15499684
6-bromo-2-(5-bromopentyl)benzo[de]isoquinoline-1,3-dione
CID 71592235
2-(4-bromobutyl)-5-fluoroisoindole-1,3-dione
CID 146674070
4-(4-bromobutyl)-1,2-dihydro-1,4-benzodiazepine-3,5-dione
CID 19024285
2-(4-hydroxybutyl)isoindole-1,3-dione;2-(3-hydroxypropyl)isoindole-1,3-dione
CID 21468228
tetrakis[4-(1,3-dioxoisoindol-2-yl)butyl]azanium
CID 10056713
2-(6-methoxyhexyl)isoindole-1,3-dione
CID 14947433
2-[7-(dimethylamino)heptyl]isoindole-1,3-dione
CID 139959528

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione?
The IUPAC name of 2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione (CID 19698937) is 2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione?
The canonical SMILES for 2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCCCCBr.O=C1c2ccccc2C(=O)N1CCCCCCCCBr.
What is the InChIKey of 2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione?
The InChIKey is VVXHVHRXNWHIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO2.C15H18BrNO2/c17-11-7-3-1-2-4-8-12-18-15(19)13-9-5-6-10-14(13)16(18)20;16-10-6-2-1-3-7-11-17-14(18)12-8-4-5-9-13(12)15(17)19/h5-6,9-10H,1-4,7-8,11-12H2;4-5,8-9H,1-3,6-7,10-11H2.
What are the key properties of 2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione?
2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione has a molecular weight of 662.46 g/mol, XLogP of 7.65, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione is sourced from PubChem (CID 19698937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).