2-(3-bromopropyl)-5,6-dimethoxyisoindole-1,3-dione

C13H14BrNO4 — CID 12518802

IUPAC2-(3-bromopropyl)-5,6-dimethoxyisoindole-1,3-dione
SMILESCOc1cc2c(cc1OC)C(=O)N(CCCBr)C2=O
InChIInChI=1S/C13H14BrNO4/c1-18-10-6-8-9(7-11(10)19-2)13(17)15(12(8)16)5-3-4-14/h6-7H,3-5H2,1-2H3
InChIKeyIQZPIXRDPRRVNR-UHFFFAOYSA-N
MW328.16 g/mol
LogP2.08
Rot. Bonds5

About 2-(3-bromopropyl)-5,6-dimethoxyisoindole-1,3-dione

2-(3-bromopropyl)-5,6-dimethoxyisoindole-1,3-dione (PubChem CID 12518802) has the molecular formula C13H14BrNO4 and a molecular weight of 328.16 g/mol. Its IUPAC name is 2-(3-bromopropyl)-5,6-dimethoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-bromopropyl)-5,6-dimethoxyisoindole-1,3-dione
PubChem CID12518802
Molecular FormulaC13H14BrNO4
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Name2-(3-bromopropyl)-5,6-dimethoxyisoindole-1,3-dione
SMILESCOc1cc2c(cc1OC)C(=O)N(CCCBr)C2=O
InChIInChI=1S/C13H14BrNO4/c1-18-10-6-8-9(7-11(10)19-2)13(17)15(12(8)16)5-3-4-14/h6-7H,3-5H2,1-2H3
InChIKeyIQZPIXRDPRRVNR-UHFFFAOYSA-N
XLogP2.08
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromopropyl)-3,4-dimethylpyrrole-2,5-dione
CID 146673829
2-benzyl-5,6-dimethoxyisoindole-1,3-dione
CID 91665603
2-[4-(4-bromo-2-methoxyphenoxy)butyl]isoindole-1,3-dione
CID 155920686
2-(4-bromobutyl)-5-fluoroisoindole-1,3-dione
CID 146674070
2-[3-[3-(6,7-dimethoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)propylamino]propyl]-6,7-dimethoxy-4,4-dimethylisoquinoline-1,3-dione
CID 21428614
5,6-dibromo-2-butylisoindole-1,3-dione
CID 167440985
2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione
CID 19698937
5-(aminomethoxy)-6-methoxy-2-methylisoindole-1,3-dione
CID 166990802
2-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]isoindole-1,3-dione
CID 162236502
(3,4-dimethoxyphenyl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9097092
2-(4-bromobutyl)-4-ethoxy-6-methylpyrrolo[3,4-c]pyridine-1,3-dione
CID 10854688
2,9-dibromo-6,13-bis(3-methoxypropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 3109734

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropyl)-5,6-dimethoxyisoindole-1,3-dione?
The IUPAC name of 2-(3-bromopropyl)-5,6-dimethoxyisoindole-1,3-dione (CID 12518802) is 2-(3-bromopropyl)-5,6-dimethoxyisoindole-1,3-dione.
What is the SMILES notation for 2-(3-bromopropyl)-5,6-dimethoxyisoindole-1,3-dione?
The canonical SMILES for 2-(3-bromopropyl)-5,6-dimethoxyisoindole-1,3-dione is COc1cc2c(cc1OC)C(=O)N(CCCBr)C2=O.
What is the InChIKey of 2-(3-bromopropyl)-5,6-dimethoxyisoindole-1,3-dione?
The InChIKey is IQZPIXRDPRRVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO4/c1-18-10-6-8-9(7-11(10)19-2)13(17)15(12(8)16)5-3-4-14/h6-7H,3-5H2,1-2H3.
What are the key properties of 2-(3-bromopropyl)-5,6-dimethoxyisoindole-1,3-dione?
2-(3-bromopropyl)-5,6-dimethoxyisoindole-1,3-dione has a molecular weight of 328.16 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropyl)-5,6-dimethoxyisoindole-1,3-dione is sourced from PubChem (CID 12518802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).