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

C11H11ClO — CID 134959730

IUPAC(1S)-6-chloro-1-ethenyl-3,4-dihydro-1H-isochromene
SMILESC=C[C@@H]1OCCc2cc(Cl)ccc21
InChIInChI=1S/C11H11ClO/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
InChIKeyWDLSRWPTVMFKIY-NSHDSACASA-N
MW194.66 g/mol
LogP3.14
Rot. Bonds1

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

(1S)-6-chloro-1-ethenyl-3,4-dihydro-1H-isochromene (PubChem CID 134959730) has the molecular formula C11H11ClO and a molecular weight of 194.66 g/mol. Its IUPAC name is (1S)-6-chloro-1-ethenyl-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name(1S)-6-chloro-1-ethenyl-3,4-dihydro-1H-isochromene
PubChem CID134959730
Molecular FormulaC11H11ClO
Molecular Weight194.66 g/mol
Exact Mass194.05
IUPAC Name(1S)-6-chloro-1-ethenyl-3,4-dihydro-1H-isochromene
SMILESC=C[C@@H]1OCCc2cc(Cl)ccc21
InChIInChI=1S/C11H11ClO/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
InChIKeyWDLSRWPTVMFKIY-NSHDSACASA-N
XLogP3.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.66
LogP ≤ 53.14
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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4-Chlorostyrene oxide, (R)-
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1-Chloro-4-((2-chloroethoxy)(phenyl)methyl)benzene
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3-chloro-1aH,6H,6aH-indeno(1,2-b)oxirene
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Frequently Asked Questions

What is the IUPAC name of (1S)-6-chloro-1-ethenyl-3,4-dihydro-1H-isochromene?
The IUPAC name of (1S)-6-chloro-1-ethenyl-3,4-dihydro-1H-isochromene (CID 134959730) is (1S)-6-chloro-1-ethenyl-3,4-dihydro-1H-isochromene.
What is the SMILES notation for (1S)-6-chloro-1-ethenyl-3,4-dihydro-1H-isochromene?
The canonical SMILES for (1S)-6-chloro-1-ethenyl-3,4-dihydro-1H-isochromene is C=C[C@@H]1OCCc2cc(Cl)ccc21.
What is the InChIKey of (1S)-6-chloro-1-ethenyl-3,4-dihydro-1H-isochromene?
The InChIKey is WDLSRWPTVMFKIY-NSHDSACASA-N. The full InChI is InChI=1S/C11H11ClO/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-chloro-1-ethenyl-3,4-dihydro-1H-isochromene?
(1S)-6-chloro-1-ethenyl-3,4-dihydro-1H-isochromene has a molecular weight of 194.66 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-6-chloro-1-ethenyl-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 134959730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).