1-(2-chloroethyl)-3-methyl-3,4-dihydro-1H-isochromene

C12H15ClO — CID 23288862

IUPAC1-(2-chloroethyl)-3-methyl-3,4-dihydro-1H-isochromene
SMILESCC1Cc2ccccc2C(CCCl)O1
InChIInChI=1S/C12H15ClO/c1-9-8-10-4-2-3-5-11(10)12(14-9)6-7-13/h2-5,9,12H,6-8H2,1H3
InChIKeyLAXFEWLOSMOKJB-UHFFFAOYSA-N
MW210.70 g/mol
LogP3.32
Rot. Bonds2

About 1-(2-chloroethyl)-3-methyl-3,4-dihydro-1H-isochromene

1-(2-chloroethyl)-3-methyl-3,4-dihydro-1H-isochromene (PubChem CID 23288862) has the molecular formula C12H15ClO and a molecular weight of 210.70 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-methyl-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-methyl-3,4-dihydro-1H-isochromene
PubChem CID23288862
Molecular FormulaC12H15ClO
Molecular Weight210.70 g/mol
Exact Mass210.08
IUPAC Name1-(2-chloroethyl)-3-methyl-3,4-dihydro-1H-isochromene
SMILESCC1Cc2ccccc2C(CCCl)O1
InChIInChI=1S/C12H15ClO/c1-9-8-10-4-2-3-5-11(10)12(14-9)6-7-13/h2-5,9,12H,6-8H2,1H3
InChIKeyLAXFEWLOSMOKJB-UHFFFAOYSA-N
XLogP3.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.70
LogP ≤ 53.32
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-(2-chloroethyl)-3-methyl-3,4-dihydro-1H-isochromene?
The IUPAC name of 1-(2-chloroethyl)-3-methyl-3,4-dihydro-1H-isochromene (CID 23288862) is 1-(2-chloroethyl)-3-methyl-3,4-dihydro-1H-isochromene.
What is the SMILES notation for 1-(2-chloroethyl)-3-methyl-3,4-dihydro-1H-isochromene?
The canonical SMILES for 1-(2-chloroethyl)-3-methyl-3,4-dihydro-1H-isochromene is CC1Cc2ccccc2C(CCCl)O1.
What is the InChIKey of 1-(2-chloroethyl)-3-methyl-3,4-dihydro-1H-isochromene?
The InChIKey is LAXFEWLOSMOKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO/c1-9-8-10-4-2-3-5-11(10)12(14-9)6-7-13/h2-5,9,12H,6-8H2,1H3.
What are the key properties of 1-(2-chloroethyl)-3-methyl-3,4-dihydro-1H-isochromene?
1-(2-chloroethyl)-3-methyl-3,4-dihydro-1H-isochromene has a molecular weight of 210.70 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-methyl-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 23288862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).