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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Related Compounds

1,1'-Biphenyl, 2-chloro-4'-(methoxymethyl)-
CID 3066107
1,1'-Biphenyl, 2-chloro-4'-(ethoxymethyl)-
CID 3066108
1,1'-Biphenyl, 4'-(butoxymethyl)-2-chloro-
CID 3066109
1,1'-Biphenyl, 3-chloro-4'-(ethoxymethyl)-
CID 3066124
5-(chloromethyl)-3,4-dihydro-1H-2-benzopyran
CID 124706944
7-(chloromethyl)-3,4-dihydro-1H-2-benzopyran
CID 137952062
6-(chloromethyl)-3,4-dihydro-1H-2-benzopyran
CID 132351271
2-(2-Chloro-6-methylphenyl)-2-methyloxetane
CID 134946555
7-Methyl-3,4-dihydro-1H-2-benzopyran
CID 20086453
(1S)-1-ethenyl-6-methyl-3,4-dihydro-1H-isochromene
CID 134959189
(1S)-6-chloro-1-ethenyl-3,4-dihydro-1H-isochromene
CID 134959730
2-Chloro-4-(4-fluorophenyl)-1-(methoxymethyl)benzene
CID 57825887

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).