4-bromo-5,6-dimethoxy-2-propan-2-yl-3H-isoindol-1-one

C13H16BrNO3 — CID 68978296

IUPAC4-bromo-5,6-dimethoxy-2-propan-2-yl-3H-isoindol-1-one
SMILESCOc1cc2c(c(Br)c1OC)CN(C(C)C)C2=O
InChIInChI=1S/C13H16BrNO3/c1-7(2)15-6-9-8(13(15)16)5-10(17-3)12(18-4)11(9)14/h5,7H,6H2,1-4H3
InChIKeyYWNHDIAFJBHZDZ-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.83
Rot. Bonds3

About 4-bromo-5,6-dimethoxy-2-propan-2-yl-3H-isoindol-1-one

4-bromo-5,6-dimethoxy-2-propan-2-yl-3H-isoindol-1-one (PubChem CID 68978296) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 4-bromo-5,6-dimethoxy-2-propan-2-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name4-bromo-5,6-dimethoxy-2-propan-2-yl-3H-isoindol-1-one
PubChem CID68978296
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name4-bromo-5,6-dimethoxy-2-propan-2-yl-3H-isoindol-1-one
SMILESCOc1cc2c(c(Br)c1OC)CN(C(C)C)C2=O
InChIInChI=1S/C13H16BrNO3/c1-7(2)15-6-9-8(13(15)16)5-10(17-3)12(18-4)11(9)14/h5,7H,6H2,1-4H3
InChIKeyYWNHDIAFJBHZDZ-UHFFFAOYSA-N
XLogP2.83
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5,6-dimethoxy-2-propan-2-yl-3H-isoindol-1-one?
The IUPAC name of 4-bromo-5,6-dimethoxy-2-propan-2-yl-3H-isoindol-1-one (CID 68978296) is 4-bromo-5,6-dimethoxy-2-propan-2-yl-3H-isoindol-1-one.
What is the SMILES notation for 4-bromo-5,6-dimethoxy-2-propan-2-yl-3H-isoindol-1-one?
The canonical SMILES for 4-bromo-5,6-dimethoxy-2-propan-2-yl-3H-isoindol-1-one is COc1cc2c(c(Br)c1OC)CN(C(C)C)C2=O.
What is the InChIKey of 4-bromo-5,6-dimethoxy-2-propan-2-yl-3H-isoindol-1-one?
The InChIKey is YWNHDIAFJBHZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-7(2)15-6-9-8(13(15)16)5-10(17-3)12(18-4)11(9)14/h5,7H,6H2,1-4H3.
What are the key properties of 4-bromo-5,6-dimethoxy-2-propan-2-yl-3H-isoindol-1-one?
4-bromo-5,6-dimethoxy-2-propan-2-yl-3H-isoindol-1-one has a molecular weight of 314.18 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5,6-dimethoxy-2-propan-2-yl-3H-isoindol-1-one is sourced from PubChem (CID 68978296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).