(3S)-3-(chloromethyl)-7-methyl-3,4-dihydroisochromen-1-one

C11H11ClO2 — CID 134953032

IUPAC(3S)-3-(chloromethyl)-7-methyl-3,4-dihydroisochromen-1-one
SMILESCc1ccc2c(c1)C(=O)O[C@H](CCl)C2
InChIInChI=1S/C11H11ClO2/c1-7-2-3-8-5-9(6-12)14-11(13)10(8)4-7/h2-4,9H,5-6H2,1H3/t9-/m0/s1
InChIKeyQOMODQAYKOEEHB-VIFPVBQESA-N
MW210.66 g/mol
LogP2.32
Rot. Bonds1

About (3S)-3-(chloromethyl)-7-methyl-3,4-dihydroisochromen-1-one

(3S)-3-(chloromethyl)-7-methyl-3,4-dihydroisochromen-1-one (PubChem CID 134953032) has the molecular formula C11H11ClO2 and a molecular weight of 210.66 g/mol. Its IUPAC name is (3S)-3-(chloromethyl)-7-methyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3S)-3-(chloromethyl)-7-methyl-3,4-dihydroisochromen-1-one
PubChem CID134953032
Molecular FormulaC11H11ClO2
Molecular Weight210.66 g/mol
Exact Mass210.04
IUPAC Name(3S)-3-(chloromethyl)-7-methyl-3,4-dihydroisochromen-1-one
SMILESCc1ccc2c(c1)C(=O)O[C@H](CCl)C2
InChIInChI=1S/C11H11ClO2/c1-7-2-3-8-5-9(6-12)14-11(13)10(8)4-7/h2-4,9H,5-6H2,1H3/t9-/m0/s1
InChIKeyQOMODQAYKOEEHB-VIFPVBQESA-N
XLogP2.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.66
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3S)-3-(chloromethyl)-7-methyl-3,4-dihydroisochromen-1-one?
The IUPAC name of (3S)-3-(chloromethyl)-7-methyl-3,4-dihydroisochromen-1-one (CID 134953032) is (3S)-3-(chloromethyl)-7-methyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3S)-3-(chloromethyl)-7-methyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3S)-3-(chloromethyl)-7-methyl-3,4-dihydroisochromen-1-one is Cc1ccc2c(c1)C(=O)O[C@H](CCl)C2.
What is the InChIKey of (3S)-3-(chloromethyl)-7-methyl-3,4-dihydroisochromen-1-one?
The InChIKey is QOMODQAYKOEEHB-VIFPVBQESA-N. The full InChI is InChI=1S/C11H11ClO2/c1-7-2-3-8-5-9(6-12)14-11(13)10(8)4-7/h2-4,9H,5-6H2,1H3/t9-/m0/s1.
What are the key properties of (3S)-3-(chloromethyl)-7-methyl-3,4-dihydroisochromen-1-one?
(3S)-3-(chloromethyl)-7-methyl-3,4-dihydroisochromen-1-one has a molecular weight of 210.66 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(chloromethyl)-7-methyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 134953032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).