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

C17H15BrClNO2 — CID 129071724

IUPAC5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one
SMILESCOc1ccc(CN2C(=O)c3c(Cl)cc(Br)cc3C2C)cc1
InChIInChI=1S/C17H15BrClNO2/c1-10-14-7-12(18)8-15(19)16(14)17(21)20(10)9-11-3-5-13(22-2)6-4-11/h3-8,10H,9H2,1-2H3
InChIKeySMMIMBSNXIUHMF-UHFFFAOYSA-N
MW380.67 g/mol
LogP4.83
Rot. Bonds3

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

5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one (PubChem CID 129071724) has the molecular formula C17H15BrClNO2 and a molecular weight of 380.67 g/mol. Its IUPAC name is 5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one
PubChem CID129071724
Molecular FormulaC17H15BrClNO2
Molecular Weight380.67 g/mol
Exact Mass379.00
IUPAC Name5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one
SMILESCOc1ccc(CN2C(=O)c3c(Cl)cc(Br)cc3C2C)cc1
InChIInChI=1S/C17H15BrClNO2/c1-10-14-7-12(18)8-15(19)16(14)17(21)20(10)9-11-3-5-13(22-2)6-4-11/h3-8,10H,9H2,1-2H3
InChIKeySMMIMBSNXIUHMF-UHFFFAOYSA-N
XLogP4.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.67
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one?
The IUPAC name of 5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one (CID 129071724) is 5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one.
What is the SMILES notation for 5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one?
The canonical SMILES for 5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one is COc1ccc(CN2C(=O)c3c(Cl)cc(Br)cc3C2C)cc1.
What is the InChIKey of 5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one?
The InChIKey is SMMIMBSNXIUHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClNO2/c1-10-14-7-12(18)8-15(19)16(14)17(21)20(10)9-11-3-5-13(22-2)6-4-11/h3-8,10H,9H2,1-2H3.
What are the key properties of 5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one?
5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one has a molecular weight of 380.67 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one is sourced from PubChem (CID 129071724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).