(1S)-6-bromo-1-ethenyl-3,4-dihydro-1H-isochromene

C11H11BrO — CID 134967581

IUPAC(1S)-6-bromo-1-ethenyl-3,4-dihydro-1H-isochromene
SMILESC=C[C@@H]1OCCc2cc(Br)ccc21
InChIInChI=1S/C11H11BrO/c1-2-11-10-4-3-9(12)7-8(10)5-6-13-11/h2-4,7,11H,1,5-6H2/t11-/m0/s1
InChIKeyOWSWYEPMHCUPST-NSHDSACASA-N
MW239.11 g/mol
LogP3.25
Rot. Bonds1

About (1S)-6-bromo-1-ethenyl-3,4-dihydro-1H-isochromene

(1S)-6-bromo-1-ethenyl-3,4-dihydro-1H-isochromene (PubChem CID 134967581) has the molecular formula C11H11BrO and a molecular weight of 239.11 g/mol. Its IUPAC name is (1S)-6-bromo-1-ethenyl-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name(1S)-6-bromo-1-ethenyl-3,4-dihydro-1H-isochromene
PubChem CID134967581
Molecular FormulaC11H11BrO
Molecular Weight239.11 g/mol
Exact Mass238.00
IUPAC Name(1S)-6-bromo-1-ethenyl-3,4-dihydro-1H-isochromene
SMILESC=C[C@@H]1OCCc2cc(Br)ccc21
InChIInChI=1S/C11H11BrO/c1-2-11-10-4-3-9(12)7-8(10)5-6-13-11/h2-4,7,11H,1,5-6H2/t11-/m0/s1
InChIKeyOWSWYEPMHCUPST-NSHDSACASA-N
XLogP3.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.11
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 119460
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(2S)-2-(4-bromophenyl)oxirane
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4-Bromobenzyl methyl ether
CID 12662296
1-Bromo-3-(methoxymethyl)benzene
CID 13219582
2-(4-Bromophenyl)oxolane
CID 14653181
1-((Benzyloxy)methyl)-4-bromobenzene
CID 11254408
2-(4-Bromophenyl)-2-methyloxirane
CID 150702
(R)-4-Bromostyrene oxide
CID 11217859
1-Bromo-4-(ethoxymethyl)benzene
CID 598187
1-Bromo-4-((propan-2-yloxy)methyl)benzene
CID 21876945

Frequently Asked Questions

What is the IUPAC name of (1S)-6-bromo-1-ethenyl-3,4-dihydro-1H-isochromene?
The IUPAC name of (1S)-6-bromo-1-ethenyl-3,4-dihydro-1H-isochromene (CID 134967581) is (1S)-6-bromo-1-ethenyl-3,4-dihydro-1H-isochromene.
What is the SMILES notation for (1S)-6-bromo-1-ethenyl-3,4-dihydro-1H-isochromene?
The canonical SMILES for (1S)-6-bromo-1-ethenyl-3,4-dihydro-1H-isochromene is C=C[C@@H]1OCCc2cc(Br)ccc21.
What is the InChIKey of (1S)-6-bromo-1-ethenyl-3,4-dihydro-1H-isochromene?
The InChIKey is OWSWYEPMHCUPST-NSHDSACASA-N. The full InChI is InChI=1S/C11H11BrO/c1-2-11-10-4-3-9(12)7-8(10)5-6-13-11/h2-4,7,11H,1,5-6H2/t11-/m0/s1.
What are the key properties of (1S)-6-bromo-1-ethenyl-3,4-dihydro-1H-isochromene?
(1S)-6-bromo-1-ethenyl-3,4-dihydro-1H-isochromene has a molecular weight of 239.11 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-6-bromo-1-ethenyl-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 134967581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).