2-(3-bromo-2-methoxypropyl)isoindole-1,3-dione

C12H12BrNO3 — CID 121378395

IUPAC2-(3-bromo-2-methoxypropyl)isoindole-1,3-dione
SMILESCOC(CBr)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H12BrNO3/c1-17-8(6-13)7-14-11(15)9-4-2-3-5-10(9)12(14)16/h2-5,8H,6-7H2,1H3
InChIKeyCNAVBWIAKVTYKS-UHFFFAOYSA-N
MW298.14 g/mol
LogP1.69
Rot. Bonds4

About 2-(3-bromo-2-methoxypropyl)isoindole-1,3-dione

2-(3-bromo-2-methoxypropyl)isoindole-1,3-dione (PubChem CID 121378395) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is 2-(3-bromo-2-methoxypropyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-bromo-2-methoxypropyl)isoindole-1,3-dione
PubChem CID121378395
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Name2-(3-bromo-2-methoxypropyl)isoindole-1,3-dione
SMILESCOC(CBr)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H12BrNO3/c1-17-8(6-13)7-14-11(15)9-4-2-3-5-10(9)12(14)16/h2-5,8H,6-7H2,1H3
InChIKeyCNAVBWIAKVTYKS-UHFFFAOYSA-N
XLogP1.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 51.69
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-[(2R)-3-[hydroxy(methyl)amino]-2-methoxypropyl]isoindole-1,3-dione
CID 176956532
2-[2-(bromomethyl)-3,3-dimethylbutyl]isoindole-1,3-dione
CID 65014935
2-[(2S)-2-methoxy-3-(4-phenylmethoxyphenyl)propyl]isoindole-1,3-dione
CID 165404978
2-(3-amino-2-ethoxypropyl)isoindole-1,3-dione
CID 63071392
2-(2-phenylpropyl)isoindole-1,3-dione
CID 10869184
methane;methyl acetate;2-(2-methylpropyl)isoindole-1,3-dione
CID 159386975
2-(2-dodecoxy-3-octadecoxypropyl)isoindole-1,3-dione;ethane
CID 142168416
2-(2,3,3-trimethylbutyl)isoindole-1,3-dione
CID 176792858
2-[(2R)-3-iodo-2-methylpropyl]isoindole-1,3-dione
CID 10592421
2-[2-[methoxy(methyl)amino]butyl]isoindole-1,3-dione
CID 57160021
2-[6-(1,3-dioxoisoindol-2-yl)-2,5-dihydroxyhexyl]isoindole-1,3-dione
CID 5232489
[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl] acetate
CID 14714940

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-methoxypropyl)isoindole-1,3-dione?
The IUPAC name of 2-(3-bromo-2-methoxypropyl)isoindole-1,3-dione (CID 121378395) is 2-(3-bromo-2-methoxypropyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(3-bromo-2-methoxypropyl)isoindole-1,3-dione?
The canonical SMILES for 2-(3-bromo-2-methoxypropyl)isoindole-1,3-dione is COC(CBr)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(3-bromo-2-methoxypropyl)isoindole-1,3-dione?
The InChIKey is CNAVBWIAKVTYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3/c1-17-8(6-13)7-14-11(15)9-4-2-3-5-10(9)12(14)16/h2-5,8H,6-7H2,1H3.
What are the key properties of 2-(3-bromo-2-methoxypropyl)isoindole-1,3-dione?
2-(3-bromo-2-methoxypropyl)isoindole-1,3-dione has a molecular weight of 298.14 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-methoxypropyl)isoindole-1,3-dione is sourced from PubChem (CID 121378395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).