2,3-dihydroisoindol-1-one;ethyl (E)-3-(2-bromophenyl)prop-2-enoate;ethyl (E)-3-[2-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enoate;(E)-N-hydroxy-3-[2-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enamide

C55H49BrN4O9 — CID 159835171

IUPAC2,3-dihydroisoindol-1-one;ethyl (E)-3-(2-bromophenyl)prop-2-enoate;ethyl (E)-3-[2-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enoate;(E)-N-hydroxy-3-[2-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enamide
SMILESCCOC(=O)/C=C/c1ccccc1Br.CCOC(=O)/C=C/c1ccccc1N1Cc2ccccc2C1=O.O=C(/C=C/c1ccccc1N1Cc2ccccc2C1=O)NO.O=C1NCc2ccccc21
InChIInChI=1S/C19H17NO3.C17H14N2O3.C11H11BrO2.C8H7NO/c1-2-23-18(21)12-11-14-7-4-6-10-17(14)20-13-15-8-3-5-9-16(15)19(20)22;20-16(18-22)10-9-12-5-2-4-8-15(12)19-11-13-6-1-3-7-14(13)17(19)21;1-2-14-11(13)8-7-9-5-3-4-6-10(9)12;10-8-7-4-2-1-3-6(7)5-9-8/h3-12H,2,13H2,1H3;1-10,22H,11H2,(H,18,20);3-8H,2H2,1H3;1-4H,5H2,(H,9,10)/b12-11+;10-9+;8-7+;
InChIKeyNNYZNUZAOKIKOK-LTOSIDEYSA-N
MW989.92 g/mol
LogP9.74
Rot. Bonds10

About 2,3-dihydroisoindol-1-one;ethyl (E)-3-(2-bromophenyl)prop-2-enoate;ethyl (E)-3-[2-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enoate;(E)-N-hydroxy-3-[2-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enamide

2,3-dihydroisoindol-1-one;ethyl (E)-3-(2-bromophenyl)prop-2-enoate;ethyl (E)-3-[2-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enoate;(E)-N-hydroxy-3-[2-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enamide (PubChem CID 159835171) has the molecular formula C55H49BrN4O9 and a molecular weight of 989.92 g/mol. Its IUPAC name is 2,3-dihydroisoindol-1-one;ethyl (E)-3-(2-bromophenyl)prop-2-enoate;ethyl (E)-3-[2-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enoate;(E)-N-hydroxy-3-[2-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name2,3-dihydroisoindol-1-one;ethyl (E)-3-(2-bromophenyl)prop-2-enoate;ethyl (E)-3-[2-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enoate;(E)-N-hydroxy-3-[2-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enamide
PubChem CID159835171
Molecular FormulaC55H49BrN4O9
Molecular Weight989.92 g/mol
Exact Mass988.27
IUPAC Name2,3-dihydroisoindol-1-one;ethyl (E)-3-(2-bromophenyl)prop-2-enoate;ethyl (E)-3-[2-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enoate;(E)-N-hydroxy-3-[2-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enamide
SMILESCCOC(=O)/C=C/c1ccccc1Br.CCOC(=O)/C=C/c1ccccc1N1Cc2ccccc2C1=O.O=C(/C=C/c1ccccc1N1Cc2ccccc2C1=O)NO.O=C1NCc2ccccc21
InChIInChI=1S/C19H17NO3.C17H14N2O3.C11H11BrO2.C8H7NO/c1-2-23-18(21)12-11-14-7-4-6-10-17(14)20-13-15-8-3-5-9-16(15)19(20)22;20-16(18-22)10-9-12-5-2-4-8-15(12)19-11-13-6-1-3-7-14(13)17(19)21;1-2-14-11(13)8-7-9-5-3-4-6-10(9)12;10-8-7-4-2-1-3-6(7)5-9-8/h3-12H,2,13H2,1H3;1-10,22H,11H2,(H,18,20);3-8H,2H2,1H3;1-4H,5H2,(H,9,10)/b12-11+;10-9+;8-7+;
InChIKeyNNYZNUZAOKIKOK-LTOSIDEYSA-N
XLogP9.74
TPSA171.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.92
LogP ≤ 59.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

bromobenzene;N-hydroxy-2-phenyl-1,3-dihydroisoindole-4-carboxamide;methyl 2,3-dihydro-1H-isoindole-4-carboxylate;methyl 2-phenyl-1,3-dihydroisoindole-4-carboxylate
CID 159556611
ethyl (E)-3-(2-bromophenyl)prop-2-enoate;ethyl (E)-3-[2-(2-oxo-3-phenylimidazolidin-1-yl)phenyl]prop-2-enoate;(E)-N-hydroxy-3-[2-(2-oxo-3-phenylimidazolidin-1-yl)phenyl]prop-2-enamide;1-phenylimidazolidin-2-one
CID 161777261

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroisoindol-1-one;ethyl (E)-3-(2-bromophenyl)prop-2-enoate;ethyl (E)-3-[2-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enoate;(E)-N-hydroxy-3-[2-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enamide?
The IUPAC name of 2,3-dihydroisoindol-1-one;ethyl (E)-3-(2-bromophenyl)prop-2-enoate;ethyl (E)-3-[2-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enoate;(E)-N-hydroxy-3-[2-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enamide (CID 159835171) is 2,3-dihydroisoindol-1-one;ethyl (E)-3-(2-bromophenyl)prop-2-enoate;ethyl (E)-3-[2-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enoate;(E)-N-hydroxy-3-[2-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enamide.
What is the SMILES notation for 2,3-dihydroisoindol-1-one;ethyl (E)-3-(2-bromophenyl)prop-2-enoate;ethyl (E)-3-[2-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enoate;(E)-N-hydroxy-3-[2-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enamide?
The canonical SMILES for 2,3-dihydroisoindol-1-one;ethyl (E)-3-(2-bromophenyl)prop-2-enoate;ethyl (E)-3-[2-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enoate;(E)-N-hydroxy-3-[2-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enamide is CCOC(=O)/C=C/c1ccccc1Br.CCOC(=O)/C=C/c1ccccc1N1Cc2ccccc2C1=O.O=C(/C=C/c1ccccc1N1Cc2ccccc2C1=O)NO.O=C1NCc2ccccc21.
What is the InChIKey of 2,3-dihydroisoindol-1-one;ethyl (E)-3-(2-bromophenyl)prop-2-enoate;ethyl (E)-3-[2-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enoate;(E)-N-hydroxy-3-[2-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enamide?
The InChIKey is NNYZNUZAOKIKOK-LTOSIDEYSA-N. The full InChI is InChI=1S/C19H17NO3.C17H14N2O3.C11H11BrO2.C8H7NO/c1-2-23-18(21)12-11-14-7-4-6-10-17(14)20-13-15-8-3-5-9-16(15)19(20)22;20-16(18-22)10-9-12-5-2-4-8-15(12)19-11-13-6-1-3-7-14(13)17(19)21;1-2-14-11(13)8-7-9-5-3-4-6-10(9)12;10-8-7-4-2-1-3-6(7)5-9-8/h3-12H,2,13H2,1H3;1-10,22H,11H2,(H,18,20);3-8H,2H2,1H3;1-4H,5H2,(H,9,10)/b12-11+;10-9+;8-7+;.
What are the key properties of 2,3-dihydroisoindol-1-one;ethyl (E)-3-(2-bromophenyl)prop-2-enoate;ethyl (E)-3-[2-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enoate;(E)-N-hydroxy-3-[2-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enamide?
2,3-dihydroisoindol-1-one;ethyl (E)-3-(2-bromophenyl)prop-2-enoate;ethyl (E)-3-[2-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enoate;(E)-N-hydroxy-3-[2-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enamide has a molecular weight of 989.92 g/mol, XLogP of 9.74, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroisoindol-1-one;ethyl (E)-3-(2-bromophenyl)prop-2-enoate;ethyl (E)-3-[2-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enoate;(E)-N-hydroxy-3-[2-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 159835171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).