3-(3-methoxyphenyl)pyrrolidine-2,5-dione;tribromoborane

C11H11BBr3NO3 — CID 157349957

IUPAC3-(3-methoxyphenyl)pyrrolidine-2,5-dione;tribromoborane
SMILESBrB(Br)Br.COc1cccc(C2CC(=O)NC2=O)c1
InChIInChI=1S/C11H11NO3.BBr3/c1-15-8-4-2-3-7(5-8)9-6-10(13)12-11(9)14;2-1(3)4/h2-5,9H,6H2,1H3,(H,12,13,14);
InChIKeyBHKJFNRSFUJZAK-UHFFFAOYSA-N
MW455.74 g/mol
LogP2.98
Rot. Bonds2

About 3-(3-methoxyphenyl)pyrrolidine-2,5-dione;tribromoborane

3-(3-methoxyphenyl)pyrrolidine-2,5-dione;tribromoborane (PubChem CID 157349957) has the molecular formula C11H11BBr3NO3 and a molecular weight of 455.74 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)pyrrolidine-2,5-dione;tribromoborane.

Molecular Properties

Compound Name3-(3-methoxyphenyl)pyrrolidine-2,5-dione;tribromoborane
PubChem CID157349957
Molecular FormulaC11H11BBr3NO3
Molecular Weight455.74 g/mol
Exact Mass452.84
IUPAC Name3-(3-methoxyphenyl)pyrrolidine-2,5-dione;tribromoborane
SMILESBrB(Br)Br.COc1cccc(C2CC(=O)NC2=O)c1
InChIInChI=1S/C11H11NO3.BBr3/c1-15-8-4-2-3-7(5-8)9-6-10(13)12-11(9)14;2-1(3)4/h2-5,9H,6H2,1H3,(H,12,13,14);
InChIKeyBHKJFNRSFUJZAK-UHFFFAOYSA-N
XLogP2.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.74
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-(3-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 16763371
4-(3-methoxyphenyl)-3-methylpiperidine-2,6-dione
CID 79317793
(7S)-7-(3-methoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086133
(4S)-4-(3-methoxyphenyl)-1,3,4,6,7,8-hexahydrocyclopenta[g]quinolin-2-one
CID 973945
(3S)-3-(3-methoxyphenyl)oxolane-2,5-dione
CID 98232209
(7S)-7-(3-methoxyphenyl)-3-phenyl-6,7-dihydro-4H-[1,2]thiazolo[4,5-b]pyridin-5-one
CID 51971446
(5S)-5-(3-methoxyphenyl)-2-methyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135577791
ethane;(3R)-3-phenylpyrrolidine-2,5-dione
CID 91585654
(7S)-7-(3-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95055219
(7R)-7-(3-methoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 26413809
(4S)-4-(3-methoxyphenyl)-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136887725
(7R)-7-(3-methoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95055328

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)pyrrolidine-2,5-dione;tribromoborane?
The IUPAC name of 3-(3-methoxyphenyl)pyrrolidine-2,5-dione;tribromoborane (CID 157349957) is 3-(3-methoxyphenyl)pyrrolidine-2,5-dione;tribromoborane.
What is the SMILES notation for 3-(3-methoxyphenyl)pyrrolidine-2,5-dione;tribromoborane?
The canonical SMILES for 3-(3-methoxyphenyl)pyrrolidine-2,5-dione;tribromoborane is BrB(Br)Br.COc1cccc(C2CC(=O)NC2=O)c1.
What is the InChIKey of 3-(3-methoxyphenyl)pyrrolidine-2,5-dione;tribromoborane?
The InChIKey is BHKJFNRSFUJZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3.BBr3/c1-15-8-4-2-3-7(5-8)9-6-10(13)12-11(9)14;2-1(3)4/h2-5,9H,6H2,1H3,(H,12,13,14);.
What are the key properties of 3-(3-methoxyphenyl)pyrrolidine-2,5-dione;tribromoborane?
3-(3-methoxyphenyl)pyrrolidine-2,5-dione;tribromoborane has a molecular weight of 455.74 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)pyrrolidine-2,5-dione;tribromoborane is sourced from PubChem (CID 157349957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).