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

C47H45BrN4O6 — CID 159556611

IUPACbromobenzene;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
SMILESBrc1ccccc1.COC(=O)c1cccc2c1CN(c1ccccc1)C2.COC(=O)c1cccc2c1CNC2.O=C(NO)c1cccc2c1CN(c1ccccc1)C2
InChIInChI=1S/C16H15NO2.C15H14N2O2.C10H11NO2.C6H5Br/c1-19-16(18)14-9-5-6-12-10-17(11-15(12)14)13-7-3-2-4-8-13;18-15(16-19)13-8-4-5-11-9-17(10-14(11)13)12-6-2-1-3-7-12;1-13-10(12)8-4-2-3-7-5-11-6-9(7)8;7-6-4-2-1-3-5-6/h2-9H,10-11H2,1H3;1-8,19H,9-10H2,(H,16,18);2-4,11H,5-6H2,1H3;1-5H
InChIKeyMGBMPBHKVKJVHG-UHFFFAOYSA-N
MW841.80 g/mol
LogP8.84
Rot. Bonds5

About 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

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 (PubChem CID 159556611) has the molecular formula C47H45BrN4O6 and a molecular weight of 841.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebromobenzene;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
PubChem CID159556611
Molecular FormulaC47H45BrN4O6
Molecular Weight841.80 g/mol
Exact Mass840.25
IUPAC Namebromobenzene;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
SMILESBrc1ccccc1.COC(=O)c1cccc2c1CN(c1ccccc1)C2.COC(=O)c1cccc2c1CNC2.O=C(NO)c1cccc2c1CN(c1ccccc1)C2
InChIInChI=1S/C16H15NO2.C15H14N2O2.C10H11NO2.C6H5Br/c1-19-16(18)14-9-5-6-12-10-17(11-15(12)14)13-7-3-2-4-8-13;18-15(16-19)13-8-4-5-11-9-17(10-14(11)13)12-6-2-1-3-7-12;1-13-10(12)8-4-2-3-7-5-11-6-9(7)8;7-6-4-2-1-3-5-6/h2-9H,10-11H2,1H3;1-8,19H,9-10H2,(H,16,18);2-4,11H,5-6H2,1H3;1-5H
InChIKeyMGBMPBHKVKJVHG-UHFFFAOYSA-N
XLogP8.84
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.80
LogP ≤ 58.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-2'-oxo-1'-phenylspiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxamide;methyl 2'-oxo-1'-phenylspiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxylate;methyl 2'-oxospiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxylate
CID 157485728
4-N-hydroxy-1,1-dimethyl-2-N-(4-methylphenyl)-3H-isoindole-2,4-dicarboxamide;methyl 1,1-dimethyl-2,3-dihydroisoindole-4-carboxylate;methyl 1,1-dimethyl-2-[(4-methylphenyl)carbamoyl]-3H-isoindole-4-carboxylate
CID 158379324
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
N-hydroxy-1'-(4-methylphenyl)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxamide;methyl 1'-(4-methylphenyl)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxylate;methyl 2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxylate
CID 160464323
2-benzoyl-N-hydroxy-1,3-dihydroisoindole-4-carboxamide;methyl 2-benzoyl-1,3-dihydroisoindole-4-carboxylate;methyl 2,3-dihydro-1H-isoindole-4-carboxylate
CID 160955283
6-Amino-2,3,3,4-tetramethylisoindol-1-one;5-bromo-2-(bromomethyl)-3-methylbenzoic acid;5-bromo-2,3-dimethylbenzoic acid;6-bromo-4-methyl-2,3-dihydroisoindol-1-one;6-bromo-2,3,3,4-tetramethylisoindol-1-one;2,3-dimethylbenzoic acid;methyl 5-bromo-2,3-dimethylbenzoate
CID 167558366

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Brc1ccccc1.COC(=O)c1cccc2c1CN(c1ccccc1)C2.COC(=O)c1cccc2c1CNC2.O=C(NO)c1cccc2c1CN(c1ccccc1)C2.
What is the InChIKey of 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?
The InChIKey is MGBMPBHKVKJVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2.C15H14N2O2.C10H11NO2.C6H5Br/c1-19-16(18)14-9-5-6-12-10-17(11-15(12)14)13-7-3-2-4-8-13;18-15(16-19)13-8-4-5-11-9-17(10-14(11)13)12-6-2-1-3-7-12;1-13-10(12)8-4-2-3-7-5-11-6-9(7)8;7-6-4-2-1-3-5-6/h2-9H,10-11H2,1H3;1-8,19H,9-10H2,(H,16,18);2-4,11H,5-6H2,1H3;1-5H.
What are the key properties of 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?
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 has a molecular weight of 841.80 g/mol, XLogP of 8.84, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159556611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).