methyl 1-(3-bromo-4-fluorophenyl)-3-oxo-2H-isoindole-1-carboxylate

C16H11BrFNO3 — CID 176522440

IUPACmethyl 1-(3-bromo-4-fluorophenyl)-3-oxo-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2ccc(F)c(Br)c2)NC(=O)c2ccccc21
InChIInChI=1S/C16H11BrFNO3/c1-22-15(21)16(9-6-7-13(18)12(17)8-9)11-5-3-2-4-10(11)14(20)19-16/h2-8H,1H3,(H,19,20)
InChIKeyDAJYCSKXMDNDHD-UHFFFAOYSA-N
MW364.17 g/mol
LogP2.75
Rot. Bonds2

About methyl 1-(3-bromo-4-fluorophenyl)-3-oxo-2H-isoindole-1-carboxylate

methyl 1-(3-bromo-4-fluorophenyl)-3-oxo-2H-isoindole-1-carboxylate (PubChem CID 176522440) has the molecular formula C16H11BrFNO3 and a molecular weight of 364.17 g/mol. Its IUPAC name is methyl 1-(3-bromo-4-fluorophenyl)-3-oxo-2H-isoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-bromo-4-fluorophenyl)-3-oxo-2H-isoindole-1-carboxylate
PubChem CID176522440
Molecular FormulaC16H11BrFNO3
Molecular Weight364.17 g/mol
Exact Mass362.99
IUPAC Namemethyl 1-(3-bromo-4-fluorophenyl)-3-oxo-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2ccc(F)c(Br)c2)NC(=O)c2ccccc21
InChIInChI=1S/C16H11BrFNO3/c1-22-15(21)16(9-6-7-13(18)12(17)8-9)11-5-3-2-4-10(11)14(20)19-16/h2-8H,1H3,(H,19,20)
InChIKeyDAJYCSKXMDNDHD-UHFFFAOYSA-N
XLogP2.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.17
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 1-(3'-fluoro-[1,1'-biphenyl]-4-yl)-3-oxoisoindoline-1-carboxylate
CID 176522448
Methyl 1-(2',4'-difluoro-[1,1'-biphenyl]-3-yl)-3-oxoisoindoline-1-carboxylate
CID 176522456
methyl (2S)-3-(4-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-2-methylpropanoate
CID 150058150
ethyl (2S,3R)-2-(5-bromo-2-fluorophenyl)-5-oxo-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 121433163
1-(3-fluorophenyl)-5,6-dimethyl-3-oxo-2H-isoindole-1-carboxylic acid
CID 141093098
methyl 2-(5-bromo-3-oxo-1H-isoindol-2-yl)-2-(3-fluorophenyl)acetate
CID 156366817
methyl (S)-1-allyl-5-fluoro-3-oxoisoindoline-1-carboxylate
CID 169003775
Methyl 3-oxo-1-phenylisoindoline-1-carboxylate
CID 102598981
Methyl 1-methyl-3-oxoisoindoline-1-carboxylate
CID 171365724
Methyl 3-oxo-1-(3-(phenylselanyl)phenyl)isoindoline-1-carboxylate
CID 176522425
Methyl 1-(4-(tert-butyl)phenyl)-3-oxoisoindoline-1-carboxylate
CID 176522437
Methyl 1-(3-bromophenyl)-3-oxoisoindoline-1-carboxylate
CID 176522438

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-bromo-4-fluorophenyl)-3-oxo-2H-isoindole-1-carboxylate?
The IUPAC name of methyl 1-(3-bromo-4-fluorophenyl)-3-oxo-2H-isoindole-1-carboxylate (CID 176522440) is methyl 1-(3-bromo-4-fluorophenyl)-3-oxo-2H-isoindole-1-carboxylate.
What is the SMILES notation for methyl 1-(3-bromo-4-fluorophenyl)-3-oxo-2H-isoindole-1-carboxylate?
The canonical SMILES for methyl 1-(3-bromo-4-fluorophenyl)-3-oxo-2H-isoindole-1-carboxylate is COC(=O)C1(c2ccc(F)c(Br)c2)NC(=O)c2ccccc21.
What is the InChIKey of methyl 1-(3-bromo-4-fluorophenyl)-3-oxo-2H-isoindole-1-carboxylate?
The InChIKey is DAJYCSKXMDNDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrFNO3/c1-22-15(21)16(9-6-7-13(18)12(17)8-9)11-5-3-2-4-10(11)14(20)19-16/h2-8H,1H3,(H,19,20).
What are the key properties of methyl 1-(3-bromo-4-fluorophenyl)-3-oxo-2H-isoindole-1-carboxylate?
methyl 1-(3-bromo-4-fluorophenyl)-3-oxo-2H-isoindole-1-carboxylate has a molecular weight of 364.17 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-bromo-4-fluorophenyl)-3-oxo-2H-isoindole-1-carboxylate is sourced from PubChem (CID 176522440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).