4-bromo-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-8-ol

C11H12BrNO3 — CID 121000240

IUPAC4-bromo-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-8-ol
SMILESCN1Cc2c(cc3c(c2Br)OCO3)C(O)C1
InChIInChI=1S/C11H12BrNO3/c1-13-3-7-6(8(14)4-13)2-9-11(10(7)12)16-5-15-9/h2,8,14H,3-5H2,1H3
InChIKeyNSNDGJJSTOSEGG-UHFFFAOYSA-N
MW286.13 g/mol
LogP1.66
Rot. Bonds

About 4-bromo-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-8-ol

4-bromo-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-8-ol (PubChem CID 121000240) has the molecular formula C11H12BrNO3 and a molecular weight of 286.13 g/mol. Its IUPAC name is 4-bromo-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-8-ol.

Molecular Properties

Compound Name4-bromo-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-8-ol
PubChem CID121000240
Molecular FormulaC11H12BrNO3
Molecular Weight286.13 g/mol
Exact Mass285.00
IUPAC Name4-bromo-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-8-ol
SMILESCN1Cc2c(cc3c(c2Br)OCO3)C(O)C1
InChIInChI=1S/C11H12BrNO3/c1-13-3-7-6(8(14)4-13)2-9-11(10(7)12)16-5-15-9/h2,8,14H,3-5H2,1H3
InChIKeyNSNDGJJSTOSEGG-UHFFFAOYSA-N
XLogP1.66
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.13
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-8-ol?
The IUPAC name of 4-bromo-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-8-ol (CID 121000240) is 4-bromo-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-8-ol.
What is the SMILES notation for 4-bromo-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-8-ol?
The canonical SMILES for 4-bromo-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-8-ol is CN1Cc2c(cc3c(c2Br)OCO3)C(O)C1.
What is the InChIKey of 4-bromo-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-8-ol?
The InChIKey is NSNDGJJSTOSEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3/c1-13-3-7-6(8(14)4-13)2-9-11(10(7)12)16-5-15-9/h2,8,14H,3-5H2,1H3.
What are the key properties of 4-bromo-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-8-ol?
4-bromo-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-8-ol has a molecular weight of 286.13 g/mol, XLogP of 1.66, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-8-ol is sourced from PubChem (CID 121000240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).