2-(7-bromo-2-hydroxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl)-3H-isoindol-1-one

C20H18BrNO3 — CID 19734610

IUPAC2-(7-bromo-2-hydroxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl)-3H-isoindol-1-one
SMILESCC1(C)C(=O)c2ccc(Br)cc2C(N2Cc3ccccc3C2=O)C1O
InChIInChI=1S/C20H18BrNO3/c1-20(2)17(23)14-8-7-12(21)9-15(14)16(18(20)24)22-10-11-5-3-4-6-13(11)19(22)25/h3-9,16,18,24H,10H2,1-2H3
InChIKeyZYSQGZQAPTXOEJ-UHFFFAOYSA-N
MW400.27 g/mol
LogP3.73
Rot. Bonds1

About 2-(7-bromo-2-hydroxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl)-3H-isoindol-1-one

2-(7-bromo-2-hydroxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl)-3H-isoindol-1-one (PubChem CID 19734610) has the molecular formula C20H18BrNO3 and a molecular weight of 400.27 g/mol. Its IUPAC name is 2-(7-bromo-2-hydroxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(7-bromo-2-hydroxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl)-3H-isoindol-1-one
PubChem CID19734610
Molecular FormulaC20H18BrNO3
Molecular Weight400.27 g/mol
Exact Mass399.05
IUPAC Name2-(7-bromo-2-hydroxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl)-3H-isoindol-1-one
SMILESCC1(C)C(=O)c2ccc(Br)cc2C(N2Cc3ccccc3C2=O)C1O
InChIInChI=1S/C20H18BrNO3/c1-20(2)17(23)14-8-7-12(21)9-15(14)16(18(20)24)22-10-11-5-3-4-6-13(11)19(22)25/h3-9,16,18,24H,10H2,1-2H3
InChIKeyZYSQGZQAPTXOEJ-UHFFFAOYSA-N
XLogP3.73
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.27
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-2-hydroxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl)-3H-isoindol-1-one?
The IUPAC name of 2-(7-bromo-2-hydroxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl)-3H-isoindol-1-one (CID 19734610) is 2-(7-bromo-2-hydroxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-(7-bromo-2-hydroxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-(7-bromo-2-hydroxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl)-3H-isoindol-1-one is CC1(C)C(=O)c2ccc(Br)cc2C(N2Cc3ccccc3C2=O)C1O.
What is the InChIKey of 2-(7-bromo-2-hydroxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl)-3H-isoindol-1-one?
The InChIKey is ZYSQGZQAPTXOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO3/c1-20(2)17(23)14-8-7-12(21)9-15(14)16(18(20)24)22-10-11-5-3-4-6-13(11)19(22)25/h3-9,16,18,24H,10H2,1-2H3.
What are the key properties of 2-(7-bromo-2-hydroxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl)-3H-isoindol-1-one?
2-(7-bromo-2-hydroxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl)-3H-isoindol-1-one has a molecular weight of 400.27 g/mol, XLogP of 3.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-2-hydroxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl)-3H-isoindol-1-one is sourced from PubChem (CID 19734610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).