methyl 6-fluoro-1,3-benzodioxole-5-carboxylate

C9H7FO4 — CID 166609696

IUPACmethyl 6-fluoro-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc2c(cc1F)OCO2
InChIInChI=1S/C9H7FO4/c1-12-9(11)5-2-7-8(3-6(5)10)14-4-13-7/h2-3H,4H2,1H3
InChIKeySONZCALQHQUTNX-UHFFFAOYSA-N
MW198.15 g/mol
LogP1.34
Rot. Bonds1

About methyl 6-fluoro-1,3-benzodioxole-5-carboxylate

methyl 6-fluoro-1,3-benzodioxole-5-carboxylate (PubChem CID 166609696) has the molecular formula C9H7FO4 and a molecular weight of 198.15 g/mol. Its IUPAC name is methyl 6-fluoro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-fluoro-1,3-benzodioxole-5-carboxylate
PubChem CID166609696
Molecular FormulaC9H7FO4
Molecular Weight198.15 g/mol
Exact Mass198.03
IUPAC Namemethyl 6-fluoro-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc2c(cc1F)OCO2
InChIInChI=1S/C9H7FO4/c1-12-9(11)5-2-7-8(3-6(5)10)14-4-13-7/h2-3H,4H2,1H3
InChIKeySONZCALQHQUTNX-UHFFFAOYSA-N
XLogP1.34
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.15
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 6,7-difluoro-1,3-benzodioxole-5-carboxylate
CID 19754855
1-(6-fluoro-1,3-benzodioxol-5-yl)-3-methylbutan-1-one
CID 83988178
methyl 6-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxylate
CID 625404
methyl 2-fluoro-4,5-dimethoxybenzoate
CID 86155175
methyl 6-[2-(2-phenylphenyl)phenyl]-1,3-benzodioxole-5-carboxylate
CID 154647047
methyl 6-amino-1,3-benzodioxole-4-carboxylate
CID 84665868
methyl 2,4-difluoro-5-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoate
CID 24659357
methyl 6-(1,3-benzodioxol-5-yloxy)-2-fluoropyridine-3-carboxylate
CID 18629122
1-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]piperidine-4-carboxylic acid
CID 122091475
benzene;(6-fluoro-1,3-benzodioxol-5-yl)-morpholin-4-ylmethanone
CID 160782561
2-(5-fluoro-2-iodo-4-methoxycarbonylphenyl)acetic acid
CID 86703767
methyl 5-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]-2,4-difluorobenzoate
CID 139215222

Frequently Asked Questions

What is the IUPAC name of methyl 6-fluoro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 6-fluoro-1,3-benzodioxole-5-carboxylate (CID 166609696) is methyl 6-fluoro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 6-fluoro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 6-fluoro-1,3-benzodioxole-5-carboxylate is COC(=O)c1cc2c(cc1F)OCO2.
What is the InChIKey of methyl 6-fluoro-1,3-benzodioxole-5-carboxylate?
The InChIKey is SONZCALQHQUTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FO4/c1-12-9(11)5-2-7-8(3-6(5)10)14-4-13-7/h2-3H,4H2,1H3.
What are the key properties of methyl 6-fluoro-1,3-benzodioxole-5-carboxylate?
methyl 6-fluoro-1,3-benzodioxole-5-carboxylate has a molecular weight of 198.15 g/mol, XLogP of 1.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-fluoro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 166609696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).