methyl 3-oxo-1,2-dihydroisoindole-1-carboxylate

C10H9NO3 — CID 75525668

IUPACmethyl 3-oxo-1,2-dihydroisoindole-1-carboxylate
SMILESCOC(=O)C1NC(=O)c2ccccc21
InChIInChI=1S/C10H9NO3/c1-14-10(13)8-6-4-2-3-5-7(6)9(12)11-8/h2-5,8H,1H3,(H,11,12)
InChIKeyFTFQEIGJZWIFPE-UHFFFAOYSA-N
MW191.19 g/mol
LogP0.64
Rot. Bonds1

About methyl 3-oxo-1,2-dihydroisoindole-1-carboxylate

methyl 3-oxo-1,2-dihydroisoindole-1-carboxylate (PubChem CID 75525668) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is methyl 3-oxo-1,2-dihydroisoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-1,2-dihydroisoindole-1-carboxylate
PubChem CID75525668
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Namemethyl 3-oxo-1,2-dihydroisoindole-1-carboxylate
SMILESCOC(=O)C1NC(=O)c2ccccc21
InChIInChI=1S/C10H9NO3/c1-14-10(13)8-6-4-2-3-5-7(6)9(12)11-8/h2-5,8H,1H3,(H,11,12)
InChIKeyFTFQEIGJZWIFPE-UHFFFAOYSA-N
XLogP0.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-Phthaloyl-DL-glutamic anhydride
CID 92193
(R)-2-(1-oxoisoindolin-2-yl)-2-phenylacetic acid
CID 5308032
4-carbamoyl-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanoic acid
CID 98204
N-Phthaloyl-l-glutamic anhydride
CID 11807393
2,3-Dihydro-1H-isoindole-1-carboxylic acid
CID 13381369
N-Phthaloylalanine methyl ester
CID 599930
Methyl N-(2-methylbenzoyl)glycinate
CID 669124
(S)-2-(1-Oxoisoindolin-2-yl)-2-phenylacetic acid
CID 7023526
3-oxo-2,3-dihydro-1H-isoindole-1-carboxylic acid
CID 9794017
(1,3-Dioxoisoindolin-2-yl)methyl 2-acetamidoacetate
CID 660947
(3-Oxo-2,3-dihydro-1H-isoindol-1-yl)-acetic acid ethyl ester
CID 3095116
Dimethyl 2-(1,3-dihydro-1-oxo-3-thioxo-2H-isoindol-2-yl)-pentanedioate
CID 11404450

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-1,2-dihydroisoindole-1-carboxylate?
The IUPAC name of methyl 3-oxo-1,2-dihydroisoindole-1-carboxylate (CID 75525668) is methyl 3-oxo-1,2-dihydroisoindole-1-carboxylate.
What is the SMILES notation for methyl 3-oxo-1,2-dihydroisoindole-1-carboxylate?
The canonical SMILES for methyl 3-oxo-1,2-dihydroisoindole-1-carboxylate is COC(=O)C1NC(=O)c2ccccc21.
What is the InChIKey of methyl 3-oxo-1,2-dihydroisoindole-1-carboxylate?
The InChIKey is FTFQEIGJZWIFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3/c1-14-10(13)8-6-4-2-3-5-7(6)9(12)11-8/h2-5,8H,1H3,(H,11,12).
What are the key properties of methyl 3-oxo-1,2-dihydroisoindole-1-carboxylate?
methyl 3-oxo-1,2-dihydroisoindole-1-carboxylate has a molecular weight of 191.19 g/mol, XLogP of 0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-1,2-dihydroisoindole-1-carboxylate is sourced from PubChem (CID 75525668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).