2-(5-bromo-1,3-dioxoisoindol-2-yl)-5-methoxypentanoic acid

C14H14BrNO5 — CID 81086365

IUPAC2-(5-bromo-1,3-dioxoisoindol-2-yl)-5-methoxypentanoic acid
SMILESCOCCCC(C(=O)O)N1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C14H14BrNO5/c1-21-6-2-3-11(14(19)20)16-12(17)9-5-4-8(15)7-10(9)13(16)18/h4-5,7,11H,2-3,6H2,1H3,(H,19,20)
InChIKeyIYSWRNBRPWTIJA-UHFFFAOYSA-N
MW356.17 g/mol
LogP1.92
Rot. Bonds6

About 2-(5-bromo-1,3-dioxoisoindol-2-yl)-5-methoxypentanoic acid

2-(5-bromo-1,3-dioxoisoindol-2-yl)-5-methoxypentanoic acid (PubChem CID 81086365) has the molecular formula C14H14BrNO5 and a molecular weight of 356.17 g/mol. Its IUPAC name is 2-(5-bromo-1,3-dioxoisoindol-2-yl)-5-methoxypentanoic acid.

Molecular Properties

Compound Name2-(5-bromo-1,3-dioxoisoindol-2-yl)-5-methoxypentanoic acid
PubChem CID81086365
Molecular FormulaC14H14BrNO5
Molecular Weight356.17 g/mol
Exact Mass355.01
IUPAC Name2-(5-bromo-1,3-dioxoisoindol-2-yl)-5-methoxypentanoic acid
SMILESCOCCCC(C(=O)O)N1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C14H14BrNO5/c1-21-6-2-3-11(14(19)20)16-12(17)9-5-4-8(15)7-10(9)13(16)18/h4-5,7,11H,2-3,6H2,1H3,(H,19,20)
InChIKeyIYSWRNBRPWTIJA-UHFFFAOYSA-N
XLogP1.92
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.17
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoic acid
CID 43345950
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methoxybutanoic acid
CID 102042590
4-methoxy-2-(1-methylidene-3-oxoisoindol-2-yl)butanoic acid
CID 62478809
sodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 19205608
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-methoxypentanoic acid
CID 104962865
5-bromo-2-(4-bromo-3-oxobutan-2-yl)isoindole-1,3-dione
CID 174666403
methyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 67305870
2-(5-hydroxy-1,3-dioxoisoindol-2-yl)pentanedioic acid
CID 6454915
5-bromo-2-(4-hydroxy-3-methylbutan-2-yl)isoindole-1,3-dione
CID 113484928
2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-4-methoxybutanoic acid
CID 62478453
5-bromo-2-(1-hydroxybutan-2-yl)isoindole-1,3-dione
CID 61208289
2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-5-methoxypentanoic acid
CID 103979363

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1,3-dioxoisoindol-2-yl)-5-methoxypentanoic acid?
The IUPAC name of 2-(5-bromo-1,3-dioxoisoindol-2-yl)-5-methoxypentanoic acid (CID 81086365) is 2-(5-bromo-1,3-dioxoisoindol-2-yl)-5-methoxypentanoic acid.
What is the SMILES notation for 2-(5-bromo-1,3-dioxoisoindol-2-yl)-5-methoxypentanoic acid?
The canonical SMILES for 2-(5-bromo-1,3-dioxoisoindol-2-yl)-5-methoxypentanoic acid is COCCCC(C(=O)O)N1C(=O)c2ccc(Br)cc2C1=O.
What is the InChIKey of 2-(5-bromo-1,3-dioxoisoindol-2-yl)-5-methoxypentanoic acid?
The InChIKey is IYSWRNBRPWTIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO5/c1-21-6-2-3-11(14(19)20)16-12(17)9-5-4-8(15)7-10(9)13(16)18/h4-5,7,11H,2-3,6H2,1H3,(H,19,20).
What are the key properties of 2-(5-bromo-1,3-dioxoisoindol-2-yl)-5-methoxypentanoic acid?
2-(5-bromo-1,3-dioxoisoindol-2-yl)-5-methoxypentanoic acid has a molecular weight of 356.17 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1,3-dioxoisoindol-2-yl)-5-methoxypentanoic acid is sourced from PubChem (CID 81086365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).