6-bromo-1,1-dimethyl-3,4-dihydroisochromene

C11H13BrO — CID 139328426

IUPAC6-bromo-1,1-dimethyl-3,4-dihydroisochromene
SMILESCC1(C)OCCc2cc(Br)ccc21
InChIInChI=1S/C11H13BrO/c1-11(2)10-4-3-9(12)7-8(10)5-6-13-11/h3-4,7H,5-6H2,1-2H3
InChIKeyRXMAYPXTBQWALE-UHFFFAOYSA-N
MW241.13 g/mol
LogP3.26
Rot. Bonds

About 6-bromo-1,1-dimethyl-3,4-dihydroisochromene

6-bromo-1,1-dimethyl-3,4-dihydroisochromene (PubChem CID 139328426) has the molecular formula C11H13BrO and a molecular weight of 241.13 g/mol. Its IUPAC name is 6-bromo-1,1-dimethyl-3,4-dihydroisochromene.

Molecular Properties

Compound Name6-bromo-1,1-dimethyl-3,4-dihydroisochromene
PubChem CID139328426
Molecular FormulaC11H13BrO
Molecular Weight241.13 g/mol
Exact Mass240.01
IUPAC Name6-bromo-1,1-dimethyl-3,4-dihydroisochromene
SMILESCC1(C)OCCc2cc(Br)ccc21
InChIInChI=1S/C11H13BrO/c1-11(2)10-4-3-9(12)7-8(10)5-6-13-11/h3-4,7H,5-6H2,1-2H3
InChIKeyRXMAYPXTBQWALE-UHFFFAOYSA-N
XLogP3.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.13
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1,1-dimethyl-3,4-dihydroisochromene?
The IUPAC name of 6-bromo-1,1-dimethyl-3,4-dihydroisochromene (CID 139328426) is 6-bromo-1,1-dimethyl-3,4-dihydroisochromene.
What is the SMILES notation for 6-bromo-1,1-dimethyl-3,4-dihydroisochromene?
The canonical SMILES for 6-bromo-1,1-dimethyl-3,4-dihydroisochromene is CC1(C)OCCc2cc(Br)ccc21.
What is the InChIKey of 6-bromo-1,1-dimethyl-3,4-dihydroisochromene?
The InChIKey is RXMAYPXTBQWALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO/c1-11(2)10-4-3-9(12)7-8(10)5-6-13-11/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 6-bromo-1,1-dimethyl-3,4-dihydroisochromene?
6-bromo-1,1-dimethyl-3,4-dihydroisochromene has a molecular weight of 241.13 g/mol, XLogP of 3.26, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1,1-dimethyl-3,4-dihydroisochromene is sourced from PubChem (CID 139328426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).