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

C9H9BrO — CID 10560525

IUPAC7-bromo-3,4-dihydro-1H-isochromene
SMILESBrc1ccc2c(c1)COCC2
InChIInChI=1S/C9H9BrO/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5H,3-4,6H2
InChIKeyCHBQZLRHIRLMBX-UHFFFAOYSA-N
MW213.07 g/mol
LogP2.52
Rot. Bonds

About 7-bromo-3,4-dihydro-1H-isochromene

7-bromo-3,4-dihydro-1H-isochromene (PubChem CID 10560525) has the molecular formula C9H9BrO and a molecular weight of 213.07 g/mol. Its IUPAC name is 7-bromo-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name7-bromo-3,4-dihydro-1H-isochromene
PubChem CID10560525
Molecular FormulaC9H9BrO
Molecular Weight213.07 g/mol
Exact Mass211.98
IUPAC Name7-bromo-3,4-dihydro-1H-isochromene
SMILESBrc1ccc2c(c1)COCC2
InChIInChI=1S/C9H9BrO/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5H,3-4,6H2
InChIKeyCHBQZLRHIRLMBX-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 7-bromo-3,4-dihydro-1H-isochromene?
The IUPAC name of 7-bromo-3,4-dihydro-1H-isochromene (CID 10560525) is 7-bromo-3,4-dihydro-1H-isochromene.
What is the SMILES notation for 7-bromo-3,4-dihydro-1H-isochromene?
The canonical SMILES for 7-bromo-3,4-dihydro-1H-isochromene is Brc1ccc2c(c1)COCC2.
What is the InChIKey of 7-bromo-3,4-dihydro-1H-isochromene?
The InChIKey is CHBQZLRHIRLMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5H,3-4,6H2.
What are the key properties of 7-bromo-3,4-dihydro-1H-isochromene?
7-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 7-bromo-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 10560525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).