(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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Related Compounds

7-methyl-3-[(2-methylphenoxy)methyl]-3,4-dihydroisochromen-1-one
CID 122214654
3-(3-bromophenyl)-7-methyl-3,4-dihydroisochromen-1-one
CID 175527907
3-(4-methoxyphenyl)-7-methyl-3,4-dihydroisochromen-1-one
CID 135032687
3-(hydroxymethyl)-3,4-dihydroisochromen-1-one
CID 85204025
(3R)-7-methyl-N-(4-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 2446771
(3R)-3-(3,4-dihydro-2H-quinoline-1-carbonyl)-7-methyl-3,4-dihydroisochromen-1-one
CID 7464490
3-propyl-3,4-dihydroisochromen-1-one
CID 11116834
2-amino-6-methyl-2,3-dihydroinden-1-one
CID 24973373
3-(aminomethyl)-3,7-dimethyl-4H-isochromen-1-one
CID 165441348
(3S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7274307
(3R)-N-(5-benzyl-1,3-thiazol-2-yl)-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7172826
(3R)-7-methyl-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7172824

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).