methyl 6-chloro-2,2-dimethyl-3H-1-benzofuran-4-carboxylate

C12H13ClO3 — CID 58566406

IUPACmethyl 6-chloro-2,2-dimethyl-3H-1-benzofuran-4-carboxylate
SMILESCOC(=O)c1cc(Cl)cc2c1CC(C)(C)O2
InChIInChI=1S/C12H13ClO3/c1-12(2)6-9-8(11(14)15-3)4-7(13)5-10(9)16-12/h4-5H,6H2,1-3H3
InChIKeyVLGBETNQRNJMCH-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.84
Rot. Bonds1

About methyl 6-chloro-2,2-dimethyl-3H-1-benzofuran-4-carboxylate

methyl 6-chloro-2,2-dimethyl-3H-1-benzofuran-4-carboxylate (PubChem CID 58566406) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is methyl 6-chloro-2,2-dimethyl-3H-1-benzofuran-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-2,2-dimethyl-3H-1-benzofuran-4-carboxylate
PubChem CID58566406
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Namemethyl 6-chloro-2,2-dimethyl-3H-1-benzofuran-4-carboxylate
SMILESCOC(=O)c1cc(Cl)cc2c1CC(C)(C)O2
InChIInChI=1S/C12H13ClO3/c1-12(2)6-9-8(11(14)15-3)4-7(13)5-10(9)16-12/h4-5H,6H2,1-3H3
InChIKeyVLGBETNQRNJMCH-UHFFFAOYSA-N
XLogP2.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-2,2-dimethyl-3H-1-benzofuran-4-carboxylate?
The IUPAC name of methyl 6-chloro-2,2-dimethyl-3H-1-benzofuran-4-carboxylate (CID 58566406) is methyl 6-chloro-2,2-dimethyl-3H-1-benzofuran-4-carboxylate.
What is the SMILES notation for methyl 6-chloro-2,2-dimethyl-3H-1-benzofuran-4-carboxylate?
The canonical SMILES for methyl 6-chloro-2,2-dimethyl-3H-1-benzofuran-4-carboxylate is COC(=O)c1cc(Cl)cc2c1CC(C)(C)O2.
What is the InChIKey of methyl 6-chloro-2,2-dimethyl-3H-1-benzofuran-4-carboxylate?
The InChIKey is VLGBETNQRNJMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-12(2)6-9-8(11(14)15-3)4-7(13)5-10(9)16-12/h4-5H,6H2,1-3H3.
What are the key properties of methyl 6-chloro-2,2-dimethyl-3H-1-benzofuran-4-carboxylate?
methyl 6-chloro-2,2-dimethyl-3H-1-benzofuran-4-carboxylate has a molecular weight of 240.69 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-2,2-dimethyl-3H-1-benzofuran-4-carboxylate is sourced from PubChem (CID 58566406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).