8-bromo-3,4-dihydro-1H-isochromene

C9H9BrO — CID 10608622

IUPAC8-bromo-3,4-dihydro-1H-isochromene
SMILESBrc1cccc2c1COCC2
InChIInChI=1S/C9H9BrO/c10-9-3-1-2-7-4-5-11-6-8(7)9/h1-3H,4-6H2
InChIKeyAGVNTWBJYBSROH-UHFFFAOYSA-N
MW213.07 g/mol
LogP2.52
Rot. Bonds

About 8-bromo-3,4-dihydro-1H-isochromene

8-bromo-3,4-dihydro-1H-isochromene (PubChem CID 10608622) has the molecular formula C9H9BrO and a molecular weight of 213.07 g/mol. Its IUPAC name is 8-bromo-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name8-bromo-3,4-dihydro-1H-isochromene
PubChem CID10608622
Molecular FormulaC9H9BrO
Molecular Weight213.07 g/mol
Exact Mass211.98
IUPAC Name8-bromo-3,4-dihydro-1H-isochromene
SMILESBrc1cccc2c1COCC2
InChIInChI=1S/C9H9BrO/c10-9-3-1-2-7-4-5-11-6-8(7)9/h1-3H,4-6H2
InChIKeyAGVNTWBJYBSROH-UHFFFAOYSA-N
XLogP2.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.07
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-3,4-dihydro-1H-isochromene?
The IUPAC name of 8-bromo-3,4-dihydro-1H-isochromene (CID 10608622) is 8-bromo-3,4-dihydro-1H-isochromene.
What is the SMILES notation for 8-bromo-3,4-dihydro-1H-isochromene?
The canonical SMILES for 8-bromo-3,4-dihydro-1H-isochromene is Brc1cccc2c1COCC2.
What is the InChIKey of 8-bromo-3,4-dihydro-1H-isochromene?
The InChIKey is AGVNTWBJYBSROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO/c10-9-3-1-2-7-4-5-11-6-8(7)9/h1-3H,4-6H2.
What are the key properties of 8-bromo-3,4-dihydro-1H-isochromene?
8-bromo-3,4-dihydro-1H-isochromene has a molecular weight of 213.07 g/mol, XLogP of 2.52, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 10608622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).