1-(bromomethyl)-3,4-dihydro-1H-isochromene

C10H11BrO — CID 23288828

IUPAC1-(bromomethyl)-3,4-dihydro-1H-isochromene
SMILESBrCC1OCCc2ccccc21
InChIInChI=1S/C10H11BrO/c11-7-10-9-4-2-1-3-8(9)5-6-12-10/h1-4,10H,5-7H2
InChIKeyYPRJYWJXSMVWPD-UHFFFAOYSA-N
MW227.10 g/mol
LogP2.70
Rot. Bonds1

About 1-(bromomethyl)-3,4-dihydro-1H-isochromene

1-(bromomethyl)-3,4-dihydro-1H-isochromene (PubChem CID 23288828) has the molecular formula C10H11BrO and a molecular weight of 227.10 g/mol. Its IUPAC name is 1-(bromomethyl)-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name1-(bromomethyl)-3,4-dihydro-1H-isochromene
PubChem CID23288828
Molecular FormulaC10H11BrO
Molecular Weight227.10 g/mol
Exact Mass226.00
IUPAC Name1-(bromomethyl)-3,4-dihydro-1H-isochromene
SMILESBrCC1OCCc2ccccc21
InChIInChI=1S/C10H11BrO/c11-7-10-9-4-2-1-3-8(9)5-6-12-10/h1-4,10H,5-7H2
InChIKeyYPRJYWJXSMVWPD-UHFFFAOYSA-N
XLogP2.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.10
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3,4-dihydro-1H-isochromene?
The IUPAC name of 1-(bromomethyl)-3,4-dihydro-1H-isochromene (CID 23288828) is 1-(bromomethyl)-3,4-dihydro-1H-isochromene.
What is the SMILES notation for 1-(bromomethyl)-3,4-dihydro-1H-isochromene?
The canonical SMILES for 1-(bromomethyl)-3,4-dihydro-1H-isochromene is BrCC1OCCc2ccccc21.
What is the InChIKey of 1-(bromomethyl)-3,4-dihydro-1H-isochromene?
The InChIKey is YPRJYWJXSMVWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO/c11-7-10-9-4-2-1-3-8(9)5-6-12-10/h1-4,10H,5-7H2.
What are the key properties of 1-(bromomethyl)-3,4-dihydro-1H-isochromene?
1-(bromomethyl)-3,4-dihydro-1H-isochromene has a molecular weight of 227.10 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 23288828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).