5-bromo-2-[(4-chlorophenyl)methyl]-7-methyl-3H-isoindol-1-one

C16H13BrClNO — CID 11681837

IUPAC5-bromo-2-[(4-chlorophenyl)methyl]-7-methyl-3H-isoindol-1-one
SMILESCc1cc(Br)cc2c1C(=O)N(Cc1ccc(Cl)cc1)C2
InChIInChI=1S/C16H13BrClNO/c1-10-6-13(17)7-12-9-19(16(20)15(10)12)8-11-2-4-14(18)5-3-11/h2-7H,8-9H2,1H3
InChIKeyBQFSGFYESNUCQY-UHFFFAOYSA-N
MW350.64 g/mol
LogP4.57
Rot. Bonds2

About 5-bromo-2-[(4-chlorophenyl)methyl]-7-methyl-3H-isoindol-1-one

5-bromo-2-[(4-chlorophenyl)methyl]-7-methyl-3H-isoindol-1-one (PubChem CID 11681837) has the molecular formula C16H13BrClNO and a molecular weight of 350.64 g/mol. Its IUPAC name is 5-bromo-2-[(4-chlorophenyl)methyl]-7-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-bromo-2-[(4-chlorophenyl)methyl]-7-methyl-3H-isoindol-1-one
PubChem CID11681837
Molecular FormulaC16H13BrClNO
Molecular Weight350.64 g/mol
Exact Mass348.99
IUPAC Name5-bromo-2-[(4-chlorophenyl)methyl]-7-methyl-3H-isoindol-1-one
SMILESCc1cc(Br)cc2c1C(=O)N(Cc1ccc(Cl)cc1)C2
InChIInChI=1S/C16H13BrClNO/c1-10-6-13(17)7-12-9-19(16(20)15(10)12)8-11-2-4-14(18)5-3-11/h2-7H,8-9H2,1H3
InChIKeyBQFSGFYESNUCQY-UHFFFAOYSA-N
XLogP4.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.64
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-Bromo-2-methyl-2,3-dihydro-1H-isoindol-1-one
CID 23158169
6-bromo-2-methyl-2,3-dihydro-1H-isoindol-1-one
CID 46942008
2-Benzyl-5-bromoisoindoline-1,3-dione
CID 2259945
5-Bromo-7-chloro-2-(4-trifluoromethyl-benzyl)-2,3-dihydro-isoindol-1-one
CID 11632807
5-Bromo-2-(4-fluorobenzyl)-2,3-dihydroisoindol-1-one
CID 22031053
5-Bromo-7-chloro-2-[(4,4-difluorocyclohexyl)methyl]isoindolin-1-one
CID 57672257
5-Bromo-7-chloro-2-(4-fluoro-benzyl)-2,3-dihydro-isoindol-1-one
CID 57949287
2-[(4-chlorophenyl)methyl]-5-fluoro-7-methyl-3H-isoindol-1-one
CID 57949359
5-bromo-2-[(5-chloro-2-fluorophenyl)methyl]-7-methyl-3H-isoindol-1-one
CID 57949420
5-bromo-2-[(2-fluorophenyl)methyl]-7-methyl-3H-isoindol-1-one
CID 57949427
5-bromo-2-[(4-fluoro-3-methylphenyl)methyl]-7-methyl-3H-isoindol-1-one
CID 57949431
5-bromo-2-[(3-fluorophenyl)methyl]-7-methyl-3H-isoindol-1-one
CID 57949433

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-chlorophenyl)methyl]-7-methyl-3H-isoindol-1-one?
The IUPAC name of 5-bromo-2-[(4-chlorophenyl)methyl]-7-methyl-3H-isoindol-1-one (CID 11681837) is 5-bromo-2-[(4-chlorophenyl)methyl]-7-methyl-3H-isoindol-1-one.
What is the SMILES notation for 5-bromo-2-[(4-chlorophenyl)methyl]-7-methyl-3H-isoindol-1-one?
The canonical SMILES for 5-bromo-2-[(4-chlorophenyl)methyl]-7-methyl-3H-isoindol-1-one is Cc1cc(Br)cc2c1C(=O)N(Cc1ccc(Cl)cc1)C2.
What is the InChIKey of 5-bromo-2-[(4-chlorophenyl)methyl]-7-methyl-3H-isoindol-1-one?
The InChIKey is BQFSGFYESNUCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClNO/c1-10-6-13(17)7-12-9-19(16(20)15(10)12)8-11-2-4-14(18)5-3-11/h2-7H,8-9H2,1H3.
What are the key properties of 5-bromo-2-[(4-chlorophenyl)methyl]-7-methyl-3H-isoindol-1-one?
5-bromo-2-[(4-chlorophenyl)methyl]-7-methyl-3H-isoindol-1-one has a molecular weight of 350.64 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-chlorophenyl)methyl]-7-methyl-3H-isoindol-1-one is sourced from PubChem (CID 11681837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).