2-bromo-5-(1,3-dioxoisoindol-2-yl)pentanoyl chloride

C13H11BrClNO3 — CID 89149120

IUPAC2-bromo-5-(1,3-dioxoisoindol-2-yl)pentanoyl chloride
SMILESO=C(Cl)C(Br)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H11BrClNO3/c14-10(11(15)17)6-3-7-16-12(18)8-4-1-2-5-9(8)13(16)19/h1-2,4-5,10H,3,6-7H2
InChIKeyHWIFQVKWTBRPBH-UHFFFAOYSA-N
MW344.59 g/mol
LogP2.59
Rot. Bonds5

About 2-bromo-5-(1,3-dioxoisoindol-2-yl)pentanoyl chloride

2-bromo-5-(1,3-dioxoisoindol-2-yl)pentanoyl chloride (PubChem CID 89149120) has the molecular formula C13H11BrClNO3 and a molecular weight of 344.59 g/mol. Its IUPAC name is 2-bromo-5-(1,3-dioxoisoindol-2-yl)pentanoyl chloride.

Molecular Properties

Compound Name2-bromo-5-(1,3-dioxoisoindol-2-yl)pentanoyl chloride
PubChem CID89149120
Molecular FormulaC13H11BrClNO3
Molecular Weight344.59 g/mol
Exact Mass342.96
IUPAC Name2-bromo-5-(1,3-dioxoisoindol-2-yl)pentanoyl chloride
SMILESO=C(Cl)C(Br)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H11BrClNO3/c14-10(11(15)17)6-3-7-16-12(18)8-4-1-2-5-9(8)13(16)19/h1-2,4-5,10H,3,6-7H2
InChIKeyHWIFQVKWTBRPBH-UHFFFAOYSA-N
XLogP2.59
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.59
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-bromo-6-oxoheptyl)isoindole-1,3-dione
CID 89147876
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[(4R)-4-bromohexyl]isoindole-1,3-dione
CID 129405384
(2S)-5-(1,3-dioxoisoindol-2-yl)-2-hydroxypentanoic acid
CID 22795885
2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione
CID 19698937
2-(4-hydroxybutyl)isoindole-1,3-dione;2-(3-hydroxypropyl)isoindole-1,3-dione
CID 21468228
2-(1,3-dioxoisoindol-2-yl)acetyl chloride
CID 11031536
[4-(1,3-dioxoisoindol-2-yl)-1-hydroxybutyl]phosphonic acid
CID 118915645
5-(1,3-dioxoisoindol-2-yl)pentanamide
CID 86775352
2-(4-hydroxy-6-phenylhexyl)isoindole-1,3-dione
CID 58386199
CID 88976080
CID 88976080
tetrakis[4-(1,3-dioxoisoindol-2-yl)butyl]azanium
CID 10056713

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(1,3-dioxoisoindol-2-yl)pentanoyl chloride?
The IUPAC name of 2-bromo-5-(1,3-dioxoisoindol-2-yl)pentanoyl chloride (CID 89149120) is 2-bromo-5-(1,3-dioxoisoindol-2-yl)pentanoyl chloride.
What is the SMILES notation for 2-bromo-5-(1,3-dioxoisoindol-2-yl)pentanoyl chloride?
The canonical SMILES for 2-bromo-5-(1,3-dioxoisoindol-2-yl)pentanoyl chloride is O=C(Cl)C(Br)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-bromo-5-(1,3-dioxoisoindol-2-yl)pentanoyl chloride?
The InChIKey is HWIFQVKWTBRPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNO3/c14-10(11(15)17)6-3-7-16-12(18)8-4-1-2-5-9(8)13(16)19/h1-2,4-5,10H,3,6-7H2.
What are the key properties of 2-bromo-5-(1,3-dioxoisoindol-2-yl)pentanoyl chloride?
2-bromo-5-(1,3-dioxoisoindol-2-yl)pentanoyl chloride has a molecular weight of 344.59 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(1,3-dioxoisoindol-2-yl)pentanoyl chloride is sourced from PubChem (CID 89149120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).