2-(2-amino-3-methoxy-4,5-dimethylphenyl)-5-bromo-3H-isoindol-1-one

C17H17BrN2O2 — CID 25267013

IUPAC2-(2-amino-3-methoxy-4,5-dimethylphenyl)-5-bromo-3H-isoindol-1-one
SMILESCOc1c(C)c(C)cc(N2Cc3cc(Br)ccc3C2=O)c1N
InChIInChI=1S/C17H17BrN2O2/c1-9-6-14(15(19)16(22-3)10(9)2)20-8-11-7-12(18)4-5-13(11)17(20)21/h4-7H,8,19H2,1-3H3
InChIKeyQCVKBWAAAPXCDG-UHFFFAOYSA-N
MW361.24 g/mol
LogP3.82
Rot. Bonds2

About 2-(2-amino-3-methoxy-4,5-dimethylphenyl)-5-bromo-3H-isoindol-1-one

2-(2-amino-3-methoxy-4,5-dimethylphenyl)-5-bromo-3H-isoindol-1-one (PubChem CID 25267013) has the molecular formula C17H17BrN2O2 and a molecular weight of 361.24 g/mol. Its IUPAC name is 2-(2-amino-3-methoxy-4,5-dimethylphenyl)-5-bromo-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(2-amino-3-methoxy-4,5-dimethylphenyl)-5-bromo-3H-isoindol-1-one
PubChem CID25267013
Molecular FormulaC17H17BrN2O2
Molecular Weight361.24 g/mol
Exact Mass360.05
IUPAC Name2-(2-amino-3-methoxy-4,5-dimethylphenyl)-5-bromo-3H-isoindol-1-one
SMILESCOc1c(C)c(C)cc(N2Cc3cc(Br)ccc3C2=O)c1N
InChIInChI=1S/C17H17BrN2O2/c1-9-6-14(15(19)16(22-3)10(9)2)20-8-11-7-12(18)4-5-13(11)17(20)21/h4-7H,8,19H2,1-3H3
InChIKeyQCVKBWAAAPXCDG-UHFFFAOYSA-N
XLogP3.82
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3-methoxy-4,5-dimethylphenyl)-5-bromo-3H-isoindol-1-one?
The IUPAC name of 2-(2-amino-3-methoxy-4,5-dimethylphenyl)-5-bromo-3H-isoindol-1-one (CID 25267013) is 2-(2-amino-3-methoxy-4,5-dimethylphenyl)-5-bromo-3H-isoindol-1-one.
What is the SMILES notation for 2-(2-amino-3-methoxy-4,5-dimethylphenyl)-5-bromo-3H-isoindol-1-one?
The canonical SMILES for 2-(2-amino-3-methoxy-4,5-dimethylphenyl)-5-bromo-3H-isoindol-1-one is COc1c(C)c(C)cc(N2Cc3cc(Br)ccc3C2=O)c1N.
What is the InChIKey of 2-(2-amino-3-methoxy-4,5-dimethylphenyl)-5-bromo-3H-isoindol-1-one?
The InChIKey is QCVKBWAAAPXCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O2/c1-9-6-14(15(19)16(22-3)10(9)2)20-8-11-7-12(18)4-5-13(11)17(20)21/h4-7H,8,19H2,1-3H3.
What are the key properties of 2-(2-amino-3-methoxy-4,5-dimethylphenyl)-5-bromo-3H-isoindol-1-one?
2-(2-amino-3-methoxy-4,5-dimethylphenyl)-5-bromo-3H-isoindol-1-one has a molecular weight of 361.24 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-methoxy-4,5-dimethylphenyl)-5-bromo-3H-isoindol-1-one is sourced from PubChem (CID 25267013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).