methyl 7-fluoro-1-oxo-2,3-dihydroisoindole-5-carboxylate

C10H8FNO3 — CID 169494928

IUPACmethyl 7-fluoro-1-oxo-2,3-dihydroisoindole-5-carboxylate
SMILESCOC(=O)c1cc(F)c2c(c1)CNC2=O
InChIInChI=1S/C10H8FNO3/c1-15-10(14)5-2-6-4-12-9(13)8(6)7(11)3-5/h2-3H,4H2,1H3,(H,12,13)
InChIKeyWOGHKULKEJHJSD-UHFFFAOYSA-N
MW209.18 g/mol
LogP0.86
Rot. Bonds1

About methyl 7-fluoro-1-oxo-2,3-dihydroisoindole-5-carboxylate

methyl 7-fluoro-1-oxo-2,3-dihydroisoindole-5-carboxylate (PubChem CID 169494928) has the molecular formula C10H8FNO3 and a molecular weight of 209.18 g/mol. Its IUPAC name is methyl 7-fluoro-1-oxo-2,3-dihydroisoindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-fluoro-1-oxo-2,3-dihydroisoindole-5-carboxylate
PubChem CID169494928
Molecular FormulaC10H8FNO3
Molecular Weight209.18 g/mol
Exact Mass209.05
IUPAC Namemethyl 7-fluoro-1-oxo-2,3-dihydroisoindole-5-carboxylate
SMILESCOC(=O)c1cc(F)c2c(c1)CNC2=O
InChIInChI=1S/C10H8FNO3/c1-15-10(14)5-2-6-4-12-9(13)8(6)7(11)3-5/h2-3H,4H2,1H3,(H,12,13)
InChIKeyWOGHKULKEJHJSD-UHFFFAOYSA-N
XLogP0.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.18
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 7-methyl-1-oxo-2,3-dihydroisoindole-5-carboxylate
CID 155893514
7-fluoro-5-methyl-2,3-dihydroisoindol-1-one
CID 89086082
methyl 3-fluoro-4,5-dihydroxybenzoate
CID 89407915
methyl 3,5-difluoro-4-methylbenzoate
CID 91655032
dimethyl 4,10,19,25-tetraoxo-3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-7,22-dicarboxylate
CID 122216604
methyl 8-fluoro-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
CID 45043236
methyl 4-(difluoromethoxy)-3,5-difluorobenzoate
CID 134648316
methyl 1-methyl-2-oxo-3,4-dihydroquinazoline-6-carboxylate
CID 156503281
6-fluoro-3-oxo-1,2-dihydroisoindole-4-carboxamide
CID 118407950
methyl 3-fluoro-4-(2-oxoimidazolidin-1-yl)benzoate
CID 59456871
methyl 3,5-difluorobenzoate
CID 2775360
dipotassium;7-fluoro-5-[(5-methoxy-2-pyridinyl)methoxy]-2,3-dihydroisoindol-1-one;carbonate
CID 174189907

Frequently Asked Questions

What is the IUPAC name of methyl 7-fluoro-1-oxo-2,3-dihydroisoindole-5-carboxylate?
The IUPAC name of methyl 7-fluoro-1-oxo-2,3-dihydroisoindole-5-carboxylate (CID 169494928) is methyl 7-fluoro-1-oxo-2,3-dihydroisoindole-5-carboxylate.
What is the SMILES notation for methyl 7-fluoro-1-oxo-2,3-dihydroisoindole-5-carboxylate?
The canonical SMILES for methyl 7-fluoro-1-oxo-2,3-dihydroisoindole-5-carboxylate is COC(=O)c1cc(F)c2c(c1)CNC2=O.
What is the InChIKey of methyl 7-fluoro-1-oxo-2,3-dihydroisoindole-5-carboxylate?
The InChIKey is WOGHKULKEJHJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO3/c1-15-10(14)5-2-6-4-12-9(13)8(6)7(11)3-5/h2-3H,4H2,1H3,(H,12,13).
What are the key properties of methyl 7-fluoro-1-oxo-2,3-dihydroisoindole-5-carboxylate?
methyl 7-fluoro-1-oxo-2,3-dihydroisoindole-5-carboxylate has a molecular weight of 209.18 g/mol, XLogP of 0.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-fluoro-1-oxo-2,3-dihydroisoindole-5-carboxylate is sourced from PubChem (CID 169494928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).