methyl 6,7-difluoro-1,3-benzodioxole-5-carboxylate

C9H6F2O4 — CID 19754855

IUPACmethyl 6,7-difluoro-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc2c(c(F)c1F)OCO2
InChIInChI=1S/C9H6F2O4/c1-13-9(12)4-2-5-8(15-3-14-5)7(11)6(4)10/h2H,3H2,1H3
InChIKeyUAIQSFLCGHVKHY-UHFFFAOYSA-N
MW216.14 g/mol
LogP1.48
Rot. Bonds1

About methyl 6,7-difluoro-1,3-benzodioxole-5-carboxylate

methyl 6,7-difluoro-1,3-benzodioxole-5-carboxylate (PubChem CID 19754855) has the molecular formula C9H6F2O4 and a molecular weight of 216.14 g/mol. Its IUPAC name is methyl 6,7-difluoro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6,7-difluoro-1,3-benzodioxole-5-carboxylate
PubChem CID19754855
Molecular FormulaC9H6F2O4
Molecular Weight216.14 g/mol
Exact Mass216.02
IUPAC Namemethyl 6,7-difluoro-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc2c(c(F)c1F)OCO2
InChIInChI=1S/C9H6F2O4/c1-13-9(12)4-2-5-8(15-3-14-5)7(11)6(4)10/h2H,3H2,1H3
InChIKeyUAIQSFLCGHVKHY-UHFFFAOYSA-N
XLogP1.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.14
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 6-fluoro-1,3-benzodioxole-5-carboxylate
CID 166609696
methyl 6-amino-1,3-benzodioxole-4-carboxylate
CID 84665868
2-(6,7-difluoro-1,3-benzodioxole-5-carbonyl)benzoic acid
CID 22079252
methyl 2,3-dichloro-6,7-difluoro-2,3-dihydro-1-benzofuran-5-carboxylate
CID 163363178
2-(6,7-difluoro-1,3-benzodioxole-5-carbonyl)-5-fluoropyridine-3-carboxylic acid
CID 22079331
methyl 6-bromo-4-methyl-1,3-benzodioxole-5-carboxylate
CID 68791362
1-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)cyclopropan-1-ol
CID 117324895
methyl 5-amino-6-methyl-1,3-benzodioxole-4-carboxylate
CID 59549391
methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzodioxole-5-carboxylate
CID 74890163
4-fluoro-6-[(methoxyamino)methyl]-1,3-benzodioxol-5-ol
CID 117306213
methyl 4-amino-3-chloro-6-(4-fluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxylate
CID 68596863
methyl 2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)-2-hydroxyacetate
CID 117491996

Frequently Asked Questions

What is the IUPAC name of methyl 6,7-difluoro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 6,7-difluoro-1,3-benzodioxole-5-carboxylate (CID 19754855) is methyl 6,7-difluoro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 6,7-difluoro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 6,7-difluoro-1,3-benzodioxole-5-carboxylate is COC(=O)c1cc2c(c(F)c1F)OCO2.
What is the InChIKey of methyl 6,7-difluoro-1,3-benzodioxole-5-carboxylate?
The InChIKey is UAIQSFLCGHVKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F2O4/c1-13-9(12)4-2-5-8(15-3-14-5)7(11)6(4)10/h2H,3H2,1H3.
What are the key properties of methyl 6,7-difluoro-1,3-benzodioxole-5-carboxylate?
methyl 6,7-difluoro-1,3-benzodioxole-5-carboxylate has a molecular weight of 216.14 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,7-difluoro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 19754855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).