methyl 1-methyl-3-oxo-2H-isoindole-1-carboxylate

C11H11NO3 — CID 171365724

IUPACmethyl 1-methyl-3-oxo-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(C)NC(=O)c2ccccc21
InChIInChI=1S/C11H11NO3/c1-11(10(14)15-2)8-6-4-3-5-7(8)9(13)12-11/h3-6H,1-2H3,(H,12,13)
InChIKeyMBWAHXDPSVNYSD-UHFFFAOYSA-N
MW205.21 g/mol
LogP0.82
Rot. Bonds1

About methyl 1-methyl-3-oxo-2H-isoindole-1-carboxylate

methyl 1-methyl-3-oxo-2H-isoindole-1-carboxylate (PubChem CID 171365724) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is methyl 1-methyl-3-oxo-2H-isoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-3-oxo-2H-isoindole-1-carboxylate
PubChem CID171365724
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Namemethyl 1-methyl-3-oxo-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(C)NC(=O)c2ccccc21
InChIInChI=1S/C11H11NO3/c1-11(10(14)15-2)8-6-4-3-5-7(8)9(13)12-11/h3-6H,1-2H3,(H,12,13)
InChIKeyMBWAHXDPSVNYSD-UHFFFAOYSA-N
XLogP0.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-oxo-2,3-dihydro-1H-isoindole-1-carboxylic acid
CID 9794017
methyl 3-oxo-2,3-dihydro-1H-isoindole-1-carboxylate
CID 75525668
Methyl 2,3-dihydro-1H-isoindole-1-carboxylate
CID 12278922
methyl 2-benzyl-3-oxo-2,3-dihydro-1H-isoindole-1-carboxylate
CID 11011427
Methyl 5-oxo-2-phenylpyrrolidine-2-carboxylate
CID 75525946
methyl (E)-3-oxo-1-(3-(3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-en-1-yl)phenyl)isoindoline-1-carboxylate
CID 176522434
Methyl 1-(3-bromo-4-fluorophenyl)-3-oxoisoindoline-1-carboxylate
CID 176522440
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
Ethyl 2,3-dihydro-3-oxo-1H-isoindole-1-carboxylate
CID 11830559
Ethyl 1-(hydroxymethyl)-3-oxoisoindoline-1-carboxylate
CID 68212576
Methyl 2-Phthalimido-glutaramate
CID 135271

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-3-oxo-2H-isoindole-1-carboxylate?
The IUPAC name of methyl 1-methyl-3-oxo-2H-isoindole-1-carboxylate (CID 171365724) is methyl 1-methyl-3-oxo-2H-isoindole-1-carboxylate.
What is the SMILES notation for methyl 1-methyl-3-oxo-2H-isoindole-1-carboxylate?
The canonical SMILES for methyl 1-methyl-3-oxo-2H-isoindole-1-carboxylate is COC(=O)C1(C)NC(=O)c2ccccc21.
What is the InChIKey of methyl 1-methyl-3-oxo-2H-isoindole-1-carboxylate?
The InChIKey is MBWAHXDPSVNYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-11(10(14)15-2)8-6-4-3-5-7(8)9(13)12-11/h3-6H,1-2H3,(H,12,13).
What are the key properties of methyl 1-methyl-3-oxo-2H-isoindole-1-carboxylate?
methyl 1-methyl-3-oxo-2H-isoindole-1-carboxylate has a molecular weight of 205.21 g/mol, XLogP of 0.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-3-oxo-2H-isoindole-1-carboxylate is sourced from PubChem (CID 171365724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).