5-bromo-2-[4-(dimethylamino)-3-methoxyphenyl]-3H-isoindol-1-one

C17H17BrN2O2 — CID 68976807

IUPAC5-bromo-2-[4-(dimethylamino)-3-methoxyphenyl]-3H-isoindol-1-one
SMILESCOc1cc(N2Cc3cc(Br)ccc3C2=O)ccc1N(C)C
InChIInChI=1S/C17H17BrN2O2/c1-19(2)15-7-5-13(9-16(15)22-3)20-10-11-8-12(18)4-6-14(11)17(20)21/h4-9H,10H2,1-3H3
InChIKeyQWIQCFGRJIYMNT-UHFFFAOYSA-N
MW361.24 g/mol
LogP3.68
Rot. Bonds3

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

5-bromo-2-[4-(dimethylamino)-3-methoxyphenyl]-3H-isoindol-1-one (PubChem CID 68976807) has the molecular formula C17H17BrN2O2 and a molecular weight of 361.24 g/mol. Its IUPAC name is 5-bromo-2-[4-(dimethylamino)-3-methoxyphenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-bromo-2-[4-(dimethylamino)-3-methoxyphenyl]-3H-isoindol-1-one
PubChem CID68976807
Molecular FormulaC17H17BrN2O2
Molecular Weight361.24 g/mol
Exact Mass360.05
IUPAC Name5-bromo-2-[4-(dimethylamino)-3-methoxyphenyl]-3H-isoindol-1-one
SMILESCOc1cc(N2Cc3cc(Br)ccc3C2=O)ccc1N(C)C
InChIInChI=1S/C17H17BrN2O2/c1-19(2)15-7-5-13(9-16(15)22-3)20-10-11-8-12(18)4-6-14(11)17(20)21/h4-9H,10H2,1-3H3
InChIKeyQWIQCFGRJIYMNT-UHFFFAOYSA-N
XLogP3.68
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-(dimethylamino)-3-methoxyphenyl]-3H-isoindol-1-one?
The IUPAC name of 5-bromo-2-[4-(dimethylamino)-3-methoxyphenyl]-3H-isoindol-1-one (CID 68976807) is 5-bromo-2-[4-(dimethylamino)-3-methoxyphenyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-bromo-2-[4-(dimethylamino)-3-methoxyphenyl]-3H-isoindol-1-one?
The canonical SMILES for 5-bromo-2-[4-(dimethylamino)-3-methoxyphenyl]-3H-isoindol-1-one is COc1cc(N2Cc3cc(Br)ccc3C2=O)ccc1N(C)C.
What is the InChIKey of 5-bromo-2-[4-(dimethylamino)-3-methoxyphenyl]-3H-isoindol-1-one?
The InChIKey is QWIQCFGRJIYMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O2/c1-19(2)15-7-5-13(9-16(15)22-3)20-10-11-8-12(18)4-6-14(11)17(20)21/h4-9H,10H2,1-3H3.
What are the key properties of 5-bromo-2-[4-(dimethylamino)-3-methoxyphenyl]-3H-isoindol-1-one?
5-bromo-2-[4-(dimethylamino)-3-methoxyphenyl]-3H-isoindol-1-one has a molecular weight of 361.24 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-(dimethylamino)-3-methoxyphenyl]-3H-isoindol-1-one is sourced from PubChem (CID 68976807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).