5-chloro-4,6-dimethyl-3,4-dihydro-1H-isochromene

C11H13ClO — CID 134221136

IUPAC5-chloro-4,6-dimethyl-3,4-dihydro-1H-isochromene
SMILESCc1ccc2c(c1Cl)C(C)COC2
InChIInChI=1S/C11H13ClO/c1-7-3-4-9-6-13-5-8(2)10(9)11(7)12/h3-4,8H,5-6H2,1-2H3
InChIKeyJHWHWNQROULXST-UHFFFAOYSA-N
MW196.68 g/mol
LogP3.28
Rot. Bonds

About 5-chloro-4,6-dimethyl-3,4-dihydro-1H-isochromene

5-chloro-4,6-dimethyl-3,4-dihydro-1H-isochromene (PubChem CID 134221136) has the molecular formula C11H13ClO and a molecular weight of 196.68 g/mol. Its IUPAC name is 5-chloro-4,6-dimethyl-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name5-chloro-4,6-dimethyl-3,4-dihydro-1H-isochromene
PubChem CID134221136
Molecular FormulaC11H13ClO
Molecular Weight196.68 g/mol
Exact Mass196.07
IUPAC Name5-chloro-4,6-dimethyl-3,4-dihydro-1H-isochromene
SMILESCc1ccc2c(c1Cl)C(C)COC2
InChIInChI=1S/C11H13ClO/c1-7-3-4-9-6-13-5-8(2)10(9)11(7)12/h3-4,8H,5-6H2,1-2H3
InChIKeyJHWHWNQROULXST-UHFFFAOYSA-N
XLogP3.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.68
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4,6-dimethyl-3,4-dihydro-1H-isochromene?
The IUPAC name of 5-chloro-4,6-dimethyl-3,4-dihydro-1H-isochromene (CID 134221136) is 5-chloro-4,6-dimethyl-3,4-dihydro-1H-isochromene.
What is the SMILES notation for 5-chloro-4,6-dimethyl-3,4-dihydro-1H-isochromene?
The canonical SMILES for 5-chloro-4,6-dimethyl-3,4-dihydro-1H-isochromene is Cc1ccc2c(c1Cl)C(C)COC2.
What is the InChIKey of 5-chloro-4,6-dimethyl-3,4-dihydro-1H-isochromene?
The InChIKey is JHWHWNQROULXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO/c1-7-3-4-9-6-13-5-8(2)10(9)11(7)12/h3-4,8H,5-6H2,1-2H3.
What are the key properties of 5-chloro-4,6-dimethyl-3,4-dihydro-1H-isochromene?
5-chloro-4,6-dimethyl-3,4-dihydro-1H-isochromene has a molecular weight of 196.68 g/mol, XLogP of 3.28, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4,6-dimethyl-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 134221136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).