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

C16H13NO3 — CID 102598981

IUPACmethyl 3-oxo-1-phenyl-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2ccccc2)NC(=O)c2ccccc21
InChIInChI=1S/C16H13NO3/c1-20-15(19)16(11-7-3-2-4-8-11)13-10-6-5-9-12(13)14(18)17-16/h2-10H,1H3,(H,17,18)
InChIKeyBCMOPJFIXGCOAN-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.85
Rot. Bonds2

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

methyl 3-oxo-1-phenyl-2H-isoindole-1-carboxylate (PubChem CID 102598981) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is methyl 3-oxo-1-phenyl-2H-isoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-1-phenyl-2H-isoindole-1-carboxylate
PubChem CID102598981
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Namemethyl 3-oxo-1-phenyl-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2ccccc2)NC(=O)c2ccccc21
InChIInChI=1S/C16H13NO3/c1-20-15(19)16(11-7-3-2-4-8-11)13-10-6-5-9-12(13)14(18)17-16/h2-10H,1H3,(H,17,18)
InChIKeyBCMOPJFIXGCOAN-UHFFFAOYSA-N
XLogP1.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.85
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 (2S)-2-(1,3-dioxoisoindol-2-yl)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoate
CID 156189784
Ethyl 2-(1,3-dioxoisoindolin-2-yl)-2-phenylacetate
CID 243044
Methyl 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanoate
CID 229738
Methyl (s)-2-(1,3-dioxoisoindolin-2-yl)-3-phenylpropanoate
CID 7000135
methyl 2-benzyl-3-oxo-2,3-dihydro-1H-isoindole-1-carboxylate
CID 11011427
Methyl 5-oxo-2-phenylpyrrolidine-2-carboxylate
CID 75525946
Ethyl 2-(1,3-dioxoisoindol-2-yl)-2-fluoro-2-phenylacetate
CID 10381776
ethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-2-fluoro-2-phenylacetate
CID 135054237
Methyl 1-(4-fluoro-3-(phenylthio)phenyl)-3-oxoisoindoline-1-carboxylate
CID 176522414
Methyl 1-(4-fluoro-3-(p-tolylthio)phenyl)-3-oxoisoindoline-1-carboxylate
CID 176522415

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-1-phenyl-2H-isoindole-1-carboxylate?
The IUPAC name of methyl 3-oxo-1-phenyl-2H-isoindole-1-carboxylate (CID 102598981) is methyl 3-oxo-1-phenyl-2H-isoindole-1-carboxylate.
What is the SMILES notation for methyl 3-oxo-1-phenyl-2H-isoindole-1-carboxylate?
The canonical SMILES for methyl 3-oxo-1-phenyl-2H-isoindole-1-carboxylate is COC(=O)C1(c2ccccc2)NC(=O)c2ccccc21.
What is the InChIKey of methyl 3-oxo-1-phenyl-2H-isoindole-1-carboxylate?
The InChIKey is BCMOPJFIXGCOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c1-20-15(19)16(11-7-3-2-4-8-11)13-10-6-5-9-12(13)14(18)17-16/h2-10H,1H3,(H,17,18).
What are the key properties of methyl 3-oxo-1-phenyl-2H-isoindole-1-carboxylate?
methyl 3-oxo-1-phenyl-2H-isoindole-1-carboxylate has a molecular weight of 267.28 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-1-phenyl-2H-isoindole-1-carboxylate is sourced from PubChem (CID 102598981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).