methyl 2-(5-bromo-7-fluoro-3-oxo-1,2-dihydroinden-1-yl)acetate

C12H10BrFO3 — CID 118421284

IUPACmethyl 2-(5-bromo-7-fluoro-3-oxo-1,2-dihydroinden-1-yl)acetate
SMILESCOC(=O)CC1CC(=O)c2cc(Br)cc(F)c21
InChIInChI=1S/C12H10BrFO3/c1-17-11(16)3-6-2-10(15)8-4-7(13)5-9(14)12(6)8/h4-6H,2-3H2,1H3
InChIKeyVGCIEGCFELMVRO-UHFFFAOYSA-N
MW301.11 g/mol
LogP2.82
Rot. Bonds2

About methyl 2-(5-bromo-7-fluoro-3-oxo-1,2-dihydroinden-1-yl)acetate

methyl 2-(5-bromo-7-fluoro-3-oxo-1,2-dihydroinden-1-yl)acetate (PubChem CID 118421284) has the molecular formula C12H10BrFO3 and a molecular weight of 301.11 g/mol. Its IUPAC name is methyl 2-(5-bromo-7-fluoro-3-oxo-1,2-dihydroinden-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-bromo-7-fluoro-3-oxo-1,2-dihydroinden-1-yl)acetate
PubChem CID118421284
Molecular FormulaC12H10BrFO3
Molecular Weight301.11 g/mol
Exact Mass299.98
IUPAC Namemethyl 2-(5-bromo-7-fluoro-3-oxo-1,2-dihydroinden-1-yl)acetate
SMILESCOC(=O)CC1CC(=O)c2cc(Br)cc(F)c21
InChIInChI=1S/C12H10BrFO3/c1-17-11(16)3-6-2-10(15)8-4-7(13)5-9(14)12(6)8/h4-6H,2-3H2,1H3
InChIKeyVGCIEGCFELMVRO-UHFFFAOYSA-N
XLogP2.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.11
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3R)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate
CID 171248588
methyl 4-(2,4-dibromo-6-fluorophenyl)-3,4-dihydroxybutanoate
CID 171896706
methyl 5-(4-bromo-2-fluorophenyl)-5-oxopentanoate
CID 146010769
methyl 5-bromo-2-(bromomethyl)-3-fluorobenzoate
CID 139349207
methyl 2-(4-fluoro-1-methyl-2,3-dihydroindol-3-yl)acetate
CID 115033850
7-bromo-3,4,4,5-tetrafluoro-2,3-dihydronaphthalen-1-one
CID 58995694
methyl 1-(4-bromo-2,6-difluorophenoxy)cyclopropane-1-carboxylate
CID 90299118
tert-butyl 2-(4-bromo-2,6-difluoroanilino)acetate
CID 65467828
methyl 2-(5-bromo-3-fluoro-2-methoxyphenyl)sulfonylacetate
CID 146411633
methyl 4-(2,5-dichloro-3-fluorophenyl)-4-oxobutanoate
CID 146009527
methyl 2-(3-hydroxyimino-6-methoxy-1,2-dihydroinden-1-yl)acetate
CID 86650493
methyl 2-(5-bromo-2-fluoro-3-hydroxyphenyl)acetate
CID 130663727

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromo-7-fluoro-3-oxo-1,2-dihydroinden-1-yl)acetate?
The IUPAC name of methyl 2-(5-bromo-7-fluoro-3-oxo-1,2-dihydroinden-1-yl)acetate (CID 118421284) is methyl 2-(5-bromo-7-fluoro-3-oxo-1,2-dihydroinden-1-yl)acetate.
What is the SMILES notation for methyl 2-(5-bromo-7-fluoro-3-oxo-1,2-dihydroinden-1-yl)acetate?
The canonical SMILES for methyl 2-(5-bromo-7-fluoro-3-oxo-1,2-dihydroinden-1-yl)acetate is COC(=O)CC1CC(=O)c2cc(Br)cc(F)c21.
What is the InChIKey of methyl 2-(5-bromo-7-fluoro-3-oxo-1,2-dihydroinden-1-yl)acetate?
The InChIKey is VGCIEGCFELMVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFO3/c1-17-11(16)3-6-2-10(15)8-4-7(13)5-9(14)12(6)8/h4-6H,2-3H2,1H3.
What are the key properties of methyl 2-(5-bromo-7-fluoro-3-oxo-1,2-dihydroinden-1-yl)acetate?
methyl 2-(5-bromo-7-fluoro-3-oxo-1,2-dihydroinden-1-yl)acetate has a molecular weight of 301.11 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromo-7-fluoro-3-oxo-1,2-dihydroinden-1-yl)acetate is sourced from PubChem (CID 118421284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).