methyl 4-[(7-bromo-3-oxo-1H-isoindol-2-yl)methyl]benzoate

C17H14BrNO3 — CID 66690076

IUPACmethyl 4-[(7-bromo-3-oxo-1H-isoindol-2-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2Cc3c(Br)cccc3C2=O)cc1
InChIInChI=1S/C17H14BrNO3/c1-22-17(21)12-7-5-11(6-8-12)9-19-10-14-13(16(19)20)3-2-4-15(14)18/h2-8H,9-10H2,1H3
InChIKeyWVCLWLZWACDYHH-UHFFFAOYSA-N
MW360.21 g/mol
LogP3.39
Rot. Bonds3

About methyl 4-[(7-bromo-3-oxo-1H-isoindol-2-yl)methyl]benzoate

methyl 4-[(7-bromo-3-oxo-1H-isoindol-2-yl)methyl]benzoate (PubChem CID 66690076) has the molecular formula C17H14BrNO3 and a molecular weight of 360.21 g/mol. Its IUPAC name is methyl 4-[(7-bromo-3-oxo-1H-isoindol-2-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(7-bromo-3-oxo-1H-isoindol-2-yl)methyl]benzoate
PubChem CID66690076
Molecular FormulaC17H14BrNO3
Molecular Weight360.21 g/mol
Exact Mass359.02
IUPAC Namemethyl 4-[(7-bromo-3-oxo-1H-isoindol-2-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2Cc3c(Br)cccc3C2=O)cc1
InChIInChI=1S/C17H14BrNO3/c1-22-17(21)12-7-5-11(6-8-12)9-19-10-14-13(16(19)20)3-2-4-15(14)18/h2-8H,9-10H2,1H3
InChIKeyWVCLWLZWACDYHH-UHFFFAOYSA-N
XLogP3.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-[(7-bromo-3-oxo-1H-isoindol-2-yl)methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzoate
CID 28942654
methyl 2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-5-carboxylate
CID 58243740
methyl 4-[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]benzoate
CID 102121064
methyl 4-[(2,2,4-trioxo-1H-2λ6,3-benzothiazin-3-yl)methyl]benzoate
CID 51100967
methyl 4-[(5,7-dibromo-2,3-dioxoindol-1-yl)methyl]benzoate
CID 23631273
methyl 4-(2,3-dihydroindol-1-ylmethyl)benzoate
CID 6473082
methyl 2-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-methylidene-1-oxo-3H-isoquinoline-6-carboxylate
CID 71502562
4-amino-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one
CID 82165770
methyl 4-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]benzoate
CID 114512769
N,N-dimethyl-4-[(3-oxo-1H-isoindol-2-yl)methyl]benzamide
CID 166530339
methyl 1-[(4-methoxycarbonylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 50873960
methyl 4-[(chloroamino)oxymethyl]benzoate
CID 88567653

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(7-bromo-3-oxo-1H-isoindol-2-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(7-bromo-3-oxo-1H-isoindol-2-yl)methyl]benzoate (CID 66690076) is methyl 4-[(7-bromo-3-oxo-1H-isoindol-2-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(7-bromo-3-oxo-1H-isoindol-2-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(7-bromo-3-oxo-1H-isoindol-2-yl)methyl]benzoate is COC(=O)c1ccc(CN2Cc3c(Br)cccc3C2=O)cc1.
What is the InChIKey of methyl 4-[(7-bromo-3-oxo-1H-isoindol-2-yl)methyl]benzoate?
The InChIKey is WVCLWLZWACDYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO3/c1-22-17(21)12-7-5-11(6-8-12)9-19-10-14-13(16(19)20)3-2-4-15(14)18/h2-8H,9-10H2,1H3.
What are the key properties of methyl 4-[(7-bromo-3-oxo-1H-isoindol-2-yl)methyl]benzoate?
methyl 4-[(7-bromo-3-oxo-1H-isoindol-2-yl)methyl]benzoate has a molecular weight of 360.21 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(7-bromo-3-oxo-1H-isoindol-2-yl)methyl]benzoate is sourced from PubChem (CID 66690076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).