3-(4-bromo-1,3-dioxoisoindol-2-yl)butanoic acid

C12H10BrNO4 — CID 117031762

IUPAC3-(4-bromo-1,3-dioxoisoindol-2-yl)butanoic acid
SMILESCC(CC(=O)O)N1C(=O)c2cccc(Br)c2C1=O
InChIInChI=1S/C12H10BrNO4/c1-6(5-9(15)16)14-11(17)7-3-2-4-8(13)10(7)12(14)18/h2-4,6H,5H2,1H3,(H,15,16)
InChIKeyDISSZYQPDURBID-UHFFFAOYSA-N
MW312.12 g/mol
LogP1.91
Rot. Bonds3

About 3-(4-bromo-1,3-dioxoisoindol-2-yl)butanoic acid

3-(4-bromo-1,3-dioxoisoindol-2-yl)butanoic acid (PubChem CID 117031762) has the molecular formula C12H10BrNO4 and a molecular weight of 312.12 g/mol. Its IUPAC name is 3-(4-bromo-1,3-dioxoisoindol-2-yl)butanoic acid.

Molecular Properties

Compound Name3-(4-bromo-1,3-dioxoisoindol-2-yl)butanoic acid
PubChem CID117031762
Molecular FormulaC12H10BrNO4
Molecular Weight312.12 g/mol
Exact Mass310.98
IUPAC Name3-(4-bromo-1,3-dioxoisoindol-2-yl)butanoic acid
SMILESCC(CC(=O)O)N1C(=O)c2cccc(Br)c2C1=O
InChIInChI=1S/C12H10BrNO4/c1-6(5-9(15)16)14-11(17)7-3-2-4-8(13)10(7)12(14)18/h2-4,6H,5H2,1H3,(H,15,16)
InChIKeyDISSZYQPDURBID-UHFFFAOYSA-N
XLogP1.91
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.12
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-1,3-dioxoisoindol-2-yl)pent-2-enoic acid
CID 70072066
(3R)-3-(1,3-dioxoisoindol-2-yl)-4-methylpentanoic acid
CID 46895638
2-(2-aminopropyl)-4-bromoisoindole-1,3-dione
CID 117031727
methyl (3R)-3-(1,3-dioxoisoindol-2-yl)butanoate
CID 96582705
5-(1,3-dioxoisoindol-2-yl)hexanoic acid
CID 15847422
4-amino-2-pentan-2-ylisoindole-1,3-dione
CID 22492374
4-amino-2-(1,3-dioxo-4-propan-2-ylisoindol-2-yl)-4-oxobutanoic acid
CID 22612854
(3R)-3-(2,6-dibromophenoxy)butanoic acid
CID 103547748
2-[(2R,4R)-4-(1,3-dioxoisoindol-2-yl)pentan-2-yl]isoindole-1,3-dione
CID 100990759
N-formyl-4-(4-hydroxy-1,3-dioxoisoindol-2-yl)pentanamide
CID 170244907
4-ethyl-2-propan-2-ylisoindole-1,3-dione
CID 166113919
(3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
CID 762962

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-1,3-dioxoisoindol-2-yl)butanoic acid?
The IUPAC name of 3-(4-bromo-1,3-dioxoisoindol-2-yl)butanoic acid (CID 117031762) is 3-(4-bromo-1,3-dioxoisoindol-2-yl)butanoic acid.
What is the SMILES notation for 3-(4-bromo-1,3-dioxoisoindol-2-yl)butanoic acid?
The canonical SMILES for 3-(4-bromo-1,3-dioxoisoindol-2-yl)butanoic acid is CC(CC(=O)O)N1C(=O)c2cccc(Br)c2C1=O.
What is the InChIKey of 3-(4-bromo-1,3-dioxoisoindol-2-yl)butanoic acid?
The InChIKey is DISSZYQPDURBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO4/c1-6(5-9(15)16)14-11(17)7-3-2-4-8(13)10(7)12(14)18/h2-4,6H,5H2,1H3,(H,15,16).
What are the key properties of 3-(4-bromo-1,3-dioxoisoindol-2-yl)butanoic acid?
3-(4-bromo-1,3-dioxoisoindol-2-yl)butanoic acid has a molecular weight of 312.12 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-1,3-dioxoisoindol-2-yl)butanoic acid is sourced from PubChem (CID 117031762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).