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

C16H12ClNO3 — CID 176522432

IUPACmethyl 1-(4-chlorophenyl)-3-oxo-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2ccc(Cl)cc2)NC(=O)c2ccccc21
InChIInChI=1S/C16H12ClNO3/c1-21-15(20)16(10-6-8-11(17)9-7-10)13-5-3-2-4-12(13)14(19)18-16/h2-9H,1H3,(H,18,19)
InChIKeyAUELIDGCZBUPRO-UHFFFAOYSA-N
MW301.73 g/mol
LogP2.50
Rot. Bonds2

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

methyl 1-(4-chlorophenyl)-3-oxo-2H-isoindole-1-carboxylate (PubChem CID 176522432) has the molecular formula C16H12ClNO3 and a molecular weight of 301.73 g/mol. Its IUPAC name is methyl 1-(4-chlorophenyl)-3-oxo-2H-isoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-chlorophenyl)-3-oxo-2H-isoindole-1-carboxylate
PubChem CID176522432
Molecular FormulaC16H12ClNO3
Molecular Weight301.73 g/mol
Exact Mass301.05
IUPAC Namemethyl 1-(4-chlorophenyl)-3-oxo-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2ccc(Cl)cc2)NC(=O)c2ccccc21
InChIInChI=1S/C16H12ClNO3/c1-21-15(20)16(10-6-8-11(17)9-7-10)13-5-3-2-4-12(13)14(19)18-16/h2-9H,1H3,(H,18,19)
InChIKeyAUELIDGCZBUPRO-UHFFFAOYSA-N
XLogP2.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 52.50
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)-2-(4-chlorophenyl)-2-(1-(1,3-dioxoisoindolin-2-yl)-3-oxocyclopentane-1-carboxamido)acetate
CID 134820884
methyl (S)-1-allyl-5-fluoro-3-oxoisoindoline-1-carboxylate
CID 169003775
Methyl 3-oxo-1-phenylisoindoline-1-carboxylate
CID 102598981
methyl (2R,4E)-4-benzylidene-5-oxo-2-phenylpyrrolidine-2-carboxylate
CID 134945024
Methyl 1-methyl-3-oxoisoindoline-1-carboxylate
CID 171365724
Methyl 3-oxo-1-(3-(phenylethynyl)phenyl)isoindoline-1-carboxylate
CID 171365877
Methyl 3-oxo-1-(3-(phenylselanyl)phenyl)isoindoline-1-carboxylate
CID 176522425
methyl (E)-1-(3-(3-methoxy-3-oxoprop-1-en-1-yl)phenyl)-3-oxoisoindoline-1-carboxylate
CID 176522433
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-(4-chlorophenyl)-3-oxo-2H-isoindole-1-carboxylate?
The IUPAC name of methyl 1-(4-chlorophenyl)-3-oxo-2H-isoindole-1-carboxylate (CID 176522432) is methyl 1-(4-chlorophenyl)-3-oxo-2H-isoindole-1-carboxylate.
What is the SMILES notation for methyl 1-(4-chlorophenyl)-3-oxo-2H-isoindole-1-carboxylate?
The canonical SMILES for methyl 1-(4-chlorophenyl)-3-oxo-2H-isoindole-1-carboxylate is COC(=O)C1(c2ccc(Cl)cc2)NC(=O)c2ccccc21.
What is the InChIKey of methyl 1-(4-chlorophenyl)-3-oxo-2H-isoindole-1-carboxylate?
The InChIKey is AUELIDGCZBUPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3/c1-21-15(20)16(10-6-8-11(17)9-7-10)13-5-3-2-4-12(13)14(19)18-16/h2-9H,1H3,(H,18,19).
What are the key properties of methyl 1-(4-chlorophenyl)-3-oxo-2H-isoindole-1-carboxylate?
methyl 1-(4-chlorophenyl)-3-oxo-2H-isoindole-1-carboxylate has a molecular weight of 301.73 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-chlorophenyl)-3-oxo-2H-isoindole-1-carboxylate is sourced from PubChem (CID 176522432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).