2-(3-bromopropyl)-3-hydroxy-3-phenylisoindol-1-one

C17H16BrNO2 — CID 14592326

IUPAC2-(3-bromopropyl)-3-hydroxy-3-phenylisoindol-1-one
SMILESO=C1c2ccccc2C(O)(c2ccccc2)N1CCCBr
InChIInChI=1S/C17H16BrNO2/c18-11-6-12-19-16(20)14-9-4-5-10-15(14)17(19,21)13-7-2-1-3-8-13/h1-5,7-10,21H,6,11-12H2
InChIKeyODUUTKHGHMQBQF-UHFFFAOYSA-N
MW346.22 g/mol
LogP3.12
Rot. Bonds4

About 2-(3-bromopropyl)-3-hydroxy-3-phenylisoindol-1-one

2-(3-bromopropyl)-3-hydroxy-3-phenylisoindol-1-one (PubChem CID 14592326) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is 2-(3-bromopropyl)-3-hydroxy-3-phenylisoindol-1-one.

Molecular Properties

Compound Name2-(3-bromopropyl)-3-hydroxy-3-phenylisoindol-1-one
PubChem CID14592326
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name2-(3-bromopropyl)-3-hydroxy-3-phenylisoindol-1-one
SMILESO=C1c2ccccc2C(O)(c2ccccc2)N1CCCBr
InChIInChI=1S/C17H16BrNO2/c18-11-6-12-19-16(20)14-9-4-5-10-15(14)17(19,21)13-7-2-1-3-8-13/h1-5,7-10,21H,6,11-12H2
InChIKeyODUUTKHGHMQBQF-UHFFFAOYSA-N
XLogP3.12
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-3-hydroxy-3-phenylisoindol-1-one
CID 4086644
(3S)-3-hydroxy-3-phenyl-2-(trimethylsilylmethyl)isoindol-1-one
CID 124628887
(3R)-3-hydroxy-2-methyl-3-phenylisoindol-1-one
CID 848840
2-dodecyl-1-hydroxy-1-phenylpyrrolo[3,4-c]pyridin-3-one
CID 56597352
3-hydroxy-2-[(4-nitrophenyl)methyl]-3-phenylisoindol-1-one
CID 51349702
2-(diethylamino)-3-hydroxy-3-phenylisoindol-1-one
CID 5121880
3-hydroxy-3-(4-methylphenyl)-2-prop-2-enylisoindol-1-one
CID 2841309
ethane;4-(1-methyl-3-oxo-1-phenylisoindol-2-yl)butanal
CID 143194298
3,3-bis(hydroxymethyl)-2-methylisoindol-1-one;ethane
CID 90770318
3-hydroxy-2-(4-iodophenyl)-3-phenylisoindol-1-one
CID 4247568
(3R)-3-hydroxy-2-(4-methylphenyl)-3-phenylisoindol-1-one
CID 7000102
2-[(2-benzoylphenyl)methyl]-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one
CID 118596981

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropyl)-3-hydroxy-3-phenylisoindol-1-one?
The IUPAC name of 2-(3-bromopropyl)-3-hydroxy-3-phenylisoindol-1-one (CID 14592326) is 2-(3-bromopropyl)-3-hydroxy-3-phenylisoindol-1-one.
What is the SMILES notation for 2-(3-bromopropyl)-3-hydroxy-3-phenylisoindol-1-one?
The canonical SMILES for 2-(3-bromopropyl)-3-hydroxy-3-phenylisoindol-1-one is O=C1c2ccccc2C(O)(c2ccccc2)N1CCCBr.
What is the InChIKey of 2-(3-bromopropyl)-3-hydroxy-3-phenylisoindol-1-one?
The InChIKey is ODUUTKHGHMQBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2/c18-11-6-12-19-16(20)14-9-4-5-10-15(14)17(19,21)13-7-2-1-3-8-13/h1-5,7-10,21H,6,11-12H2.
What are the key properties of 2-(3-bromopropyl)-3-hydroxy-3-phenylisoindol-1-one?
2-(3-bromopropyl)-3-hydroxy-3-phenylisoindol-1-one has a molecular weight of 346.22 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropyl)-3-hydroxy-3-phenylisoindol-1-one is sourced from PubChem (CID 14592326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).