2-[(2,5-dibromothiophen-3-yl)methyl]isoindole-1,3-dione

C13H7Br2NO2S — CID 10692408

IUPAC2-[(2,5-dibromothiophen-3-yl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cc(Br)sc1Br
InChIInChI=1S/C13H7Br2NO2S/c14-10-5-7(11(15)19-10)6-16-12(17)8-3-1-2-4-9(8)13(16)18/h1-5H,6H2
InChIKeyBEDRVMKVGXLRIV-UHFFFAOYSA-N
MW401.08 g/mol
LogP4.07
Rot. Bonds2

About 2-[(2,5-dibromothiophen-3-yl)methyl]isoindole-1,3-dione

2-[(2,5-dibromothiophen-3-yl)methyl]isoindole-1,3-dione (PubChem CID 10692408) has the molecular formula C13H7Br2NO2S and a molecular weight of 401.08 g/mol. Its IUPAC name is 2-[(2,5-dibromothiophen-3-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2,5-dibromothiophen-3-yl)methyl]isoindole-1,3-dione
PubChem CID10692408
Molecular FormulaC13H7Br2NO2S
Molecular Weight401.08 g/mol
Exact Mass398.86
IUPAC Name2-[(2,5-dibromothiophen-3-yl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cc(Br)sc1Br
InChIInChI=1S/C13H7Br2NO2S/c14-10-5-7(11(15)19-10)6-16-12(17)8-3-1-2-4-9(8)13(16)18/h1-5H,6H2
InChIKeyBEDRVMKVGXLRIV-UHFFFAOYSA-N
XLogP4.07
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.08
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-[(1,3-dioxoisoindol-2-yl)methyl]-2,4-dimethylphenyl]methyl]isoindole-1,3-dione
CID 5094148
2-[(4-bromo-2-fluorophenyl)methyl]isoindole-1,3-dione
CID 2773365
2-[[3-bromo-5-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione
CID 15417918
5-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]benzoic acid
CID 11152598
2-[(2-ethynylphenyl)methyl]isoindole-1,3-dione
CID 90051753
2-[(2-chloro-4-fluorophenyl)methyl]isoindole-1,3-dione
CID 2773635
2-bromo-4-[(1,3-dioxoisoindol-2-yl)methyl]-5-methylbenzonitrile
CID 10641895
2-[[2-bromo-5-(hydroxymethyl)-4-methoxyphenyl]methyl]isoindole-1,3-dione
CID 58245694
1,4-bis(bromomethyl)-2,5-dimethoxybenzene;2-[[4-(bromomethyl)-2,5-dimethoxyphenyl]methyl]isoindole-1,3-dione
CID 160888133
2-[(4-phenylphenyl)methyl]isoindole-1,3-dione
CID 7663732
2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]-4-ethenylphenyl]methyl]isoindole-1,3-dione
CID 172539643
2-[(3-chloro-2-methylphenyl)methyl]isoindole-1,3-dione
CID 59323393

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dibromothiophen-3-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(2,5-dibromothiophen-3-yl)methyl]isoindole-1,3-dione (CID 10692408) is 2-[(2,5-dibromothiophen-3-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2,5-dibromothiophen-3-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2,5-dibromothiophen-3-yl)methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1cc(Br)sc1Br.
What is the InChIKey of 2-[(2,5-dibromothiophen-3-yl)methyl]isoindole-1,3-dione?
The InChIKey is BEDRVMKVGXLRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Br2NO2S/c14-10-5-7(11(15)19-10)6-16-12(17)8-3-1-2-4-9(8)13(16)18/h1-5H,6H2.
What are the key properties of 2-[(2,5-dibromothiophen-3-yl)methyl]isoindole-1,3-dione?
2-[(2,5-dibromothiophen-3-yl)methyl]isoindole-1,3-dione has a molecular weight of 401.08 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dibromothiophen-3-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 10692408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).