methyl 2-(3-oxo-1,2-dihydroisoindol-1-yl)acetate

C11H11NO3 — CID 12837909

IUPACmethyl 2-(3-oxo-1,2-dihydroisoindol-1-yl)acetate
SMILESCOC(=O)CC1NC(=O)c2ccccc21
InChIInChI=1S/C11H11NO3/c1-15-10(13)6-9-7-4-2-3-5-8(7)11(14)12-9/h2-5,9H,6H2,1H3,(H,12,14)
InChIKeyVQDYXVYRKPNTGL-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.03
Rot. Bonds2

About methyl 2-(3-oxo-1,2-dihydroisoindol-1-yl)acetate

methyl 2-(3-oxo-1,2-dihydroisoindol-1-yl)acetate (PubChem CID 12837909) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is methyl 2-(3-oxo-1,2-dihydroisoindol-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-oxo-1,2-dihydroisoindol-1-yl)acetate
PubChem CID12837909
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Namemethyl 2-(3-oxo-1,2-dihydroisoindol-1-yl)acetate
SMILESCOC(=O)CC1NC(=O)c2ccccc21
InChIInChI=1S/C11H11NO3/c1-15-10(13)6-9-7-4-2-3-5-8(7)11(14)12-9/h2-5,9H,6H2,1H3,(H,12,14)
InChIKeyVQDYXVYRKPNTGL-UHFFFAOYSA-N
XLogP1.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Phthalimidine
CID 10199
2-(3-Oxo-1,2-dihydroisoindol-1-yl)acetamide
CID 2833078
2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetic acid
CID 281699
methyl 3-(2-fluorophenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoate
CID 3714372
ethyl 3-(4-methylphenyl)-3-{[(3-oxo-2-propyl-2,3-dihydro-1H-isoindol-4-yl)carbonyl]amino}propanoate
CID 16193625
Methyl 4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butanoate
CID 303595
3-Benzoylamino-propionic acid 1,3-dioxo-1,3-dihydro-isoindol-2-ylmethyl ester
CID 1942907
(3S)-3-butyl-2,3-dihydroisoindol-1-one
CID 71716258
2-Isoindolinebutyramide, 1,3-dioxo-N-methyl-
CID 52947
N-Benzoyl-beta-alanine Methyl Ester
CID 233486
Methyl 3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 2834578
Ethyl 2-(3-oxo-1,2-dihydroisoindol-1-yl)acetate
CID 3095116

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-oxo-1,2-dihydroisoindol-1-yl)acetate?
The IUPAC name of methyl 2-(3-oxo-1,2-dihydroisoindol-1-yl)acetate (CID 12837909) is methyl 2-(3-oxo-1,2-dihydroisoindol-1-yl)acetate.
What is the SMILES notation for methyl 2-(3-oxo-1,2-dihydroisoindol-1-yl)acetate?
The canonical SMILES for methyl 2-(3-oxo-1,2-dihydroisoindol-1-yl)acetate is COC(=O)CC1NC(=O)c2ccccc21.
What is the InChIKey of methyl 2-(3-oxo-1,2-dihydroisoindol-1-yl)acetate?
The InChIKey is VQDYXVYRKPNTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-15-10(13)6-9-7-4-2-3-5-8(7)11(14)12-9/h2-5,9H,6H2,1H3,(H,12,14).
What are the key properties of methyl 2-(3-oxo-1,2-dihydroisoindol-1-yl)acetate?
methyl 2-(3-oxo-1,2-dihydroisoindol-1-yl)acetate has a molecular weight of 205.21 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-oxo-1,2-dihydroisoindol-1-yl)acetate is sourced from PubChem (CID 12837909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).