methyl 7-chloro-2-(hydroxymethyl)-2,4-dimethyl-1,3-benzodioxole-5-carboxylate

C12H13ClO5 — CID 126682972

IUPACmethyl 7-chloro-2-(hydroxymethyl)-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(Cl)c2c(c1C)OC(C)(CO)O2
InChIInChI=1S/C12H13ClO5/c1-6-7(11(15)16-3)4-8(13)10-9(6)17-12(2,5-14)18-10/h4,14H,5H2,1-3H3
InChIKeyDABXGGADWRUBMD-UHFFFAOYSA-N
MW272.68 g/mol
LogP1.91
Rot. Bonds2

About methyl 7-chloro-2-(hydroxymethyl)-2,4-dimethyl-1,3-benzodioxole-5-carboxylate

methyl 7-chloro-2-(hydroxymethyl)-2,4-dimethyl-1,3-benzodioxole-5-carboxylate (PubChem CID 126682972) has the molecular formula C12H13ClO5 and a molecular weight of 272.68 g/mol. Its IUPAC name is methyl 7-chloro-2-(hydroxymethyl)-2,4-dimethyl-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-2-(hydroxymethyl)-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
PubChem CID126682972
Molecular FormulaC12H13ClO5
Molecular Weight272.68 g/mol
Exact Mass272.05
IUPAC Namemethyl 7-chloro-2-(hydroxymethyl)-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(Cl)c2c(c1C)OC(C)(CO)O2
InChIInChI=1S/C12H13ClO5/c1-6-7(11(15)16-3)4-8(13)10-9(6)17-12(2,5-14)18-10/h4,14H,5H2,1-3H3
InChIKeyDABXGGADWRUBMD-UHFFFAOYSA-N
XLogP1.91
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.68
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-7-bromo-2-(hydroxymethyl)-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
CID 126682973
methyl 7-chloro-2,4-dimethyl-2-(1-methylsulfanylpiperidin-4-yl)-1,3-benzodioxole-5-carboxylate
CID 166743816
methyl 7-chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
CID 146192972
methyl 7-chloro-2-[1-[(1-cyanocyclopropyl)methyl]piperidin-4-yl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
CID 156852144
methyl 7-chloro-2,4-dimethyl-2-[4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]-1,3-benzodioxole-5-carboxylate
CID 170420766
methyl 7-bromo-2,4-dimethyl-2-(oxan-4-yl)-1,3-benzodioxole-5-carboxylate
CID 126481845
methyl 3,5-dichloro-2-(2,4-dichloro-6-methoxycarbonylphenyl)benzoate
CID 2818076
(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid;hydrochloride
CID 162436381
methyl 4-amino-5-chloro-3-ethynyl-2-methylbenzoate
CID 90219871
methyl 4,5-dichloro-2-(difluoromethoxy)benzoate
CID 121228224
4,5-dichloro-2-methoxycarbonylbenzoate
CID 71345963
3-chloro-5-methoxycarbonyl-6-methylpyridine-2-carboxylic acid
CID 162377384

Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-2-(hydroxymethyl)-2,4-dimethyl-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 7-chloro-2-(hydroxymethyl)-2,4-dimethyl-1,3-benzodioxole-5-carboxylate (CID 126682972) is methyl 7-chloro-2-(hydroxymethyl)-2,4-dimethyl-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 7-chloro-2-(hydroxymethyl)-2,4-dimethyl-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 7-chloro-2-(hydroxymethyl)-2,4-dimethyl-1,3-benzodioxole-5-carboxylate is COC(=O)c1cc(Cl)c2c(c1C)OC(C)(CO)O2.
What is the InChIKey of methyl 7-chloro-2-(hydroxymethyl)-2,4-dimethyl-1,3-benzodioxole-5-carboxylate?
The InChIKey is DABXGGADWRUBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO5/c1-6-7(11(15)16-3)4-8(13)10-9(6)17-12(2,5-14)18-10/h4,14H,5H2,1-3H3.
What are the key properties of methyl 7-chloro-2-(hydroxymethyl)-2,4-dimethyl-1,3-benzodioxole-5-carboxylate?
methyl 7-chloro-2-(hydroxymethyl)-2,4-dimethyl-1,3-benzodioxole-5-carboxylate has a molecular weight of 272.68 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-2-(hydroxymethyl)-2,4-dimethyl-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 126682972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).