(3-oxo-1H-isoindol-2-yl)methyl acetate

C11H11NO3 — CID 23274019

IUPAC(3-oxo-1H-isoindol-2-yl)methyl acetate
SMILESCC(=O)OCN1Cc2ccccc2C1=O
InChIInChI=1S/C11H11NO3/c1-8(13)15-7-12-6-9-4-2-3-5-10(9)11(12)14/h2-5H,6-7H2,1H3
InChIKeyVMNAIWACVDCNLT-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.16
Rot. Bonds2

About (3-oxo-1H-isoindol-2-yl)methyl acetate

(3-oxo-1H-isoindol-2-yl)methyl acetate (PubChem CID 23274019) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is (3-oxo-1H-isoindol-2-yl)methyl acetate.

Molecular Properties

Compound Name(3-oxo-1H-isoindol-2-yl)methyl acetate
PubChem CID23274019
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name(3-oxo-1H-isoindol-2-yl)methyl acetate
SMILESCC(=O)OCN1Cc2ccccc2C1=O
InChIInChI=1S/C11H11NO3/c1-8(13)15-7-12-6-9-4-2-3-5-10(9)11(12)14/h2-5H,6-7H2,1H3
InChIKeyVMNAIWACVDCNLT-UHFFFAOYSA-N
XLogP1.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(aminomethyl)-3H-isoindol-1-one
CID 143012246
(1,4-dioxo-3H-isoquinolin-2-yl)methyl methyl carbonate
CID 143171105
2-(2-aminoethyl)-3H-isoindol-1-one;hydrobromide
CID 75485475
2-nonyl-3H-isoindol-1-one
CID 132543397
(2S)-2-hydroxy-4-(3-oxo-1H-isoindol-2-yl)butanoic acid
CID 57072169
2-[(E)-2-ethenylbut-2-enyl]-3H-isoindol-1-one
CID 142925288
(2,3,4,5,6-pentafluorophenyl) 2-(3-oxo-1H-isoindol-2-yl)acetate
CID 87806330
S-(3-oxo-1H-isoindol-2-yl) ethanethioate
CID 139483409
(5-ethenyl-3-oxo-1H-isoindol-2-yl)methyl 2,2-dimethylpropanoate
CID 91033939
5-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 18870951
2-(5-methylhexyl)-3H-isoindol-1-one
CID 142016970
propan-2-yl 2-hydroxy-2-methyl-3-(3-oxo-1H-isoindol-2-yl)propanoate
CID 119036422

Frequently Asked Questions

What is the IUPAC name of (3-oxo-1H-isoindol-2-yl)methyl acetate?
The IUPAC name of (3-oxo-1H-isoindol-2-yl)methyl acetate (CID 23274019) is (3-oxo-1H-isoindol-2-yl)methyl acetate.
What is the SMILES notation for (3-oxo-1H-isoindol-2-yl)methyl acetate?
The canonical SMILES for (3-oxo-1H-isoindol-2-yl)methyl acetate is CC(=O)OCN1Cc2ccccc2C1=O.
What is the InChIKey of (3-oxo-1H-isoindol-2-yl)methyl acetate?
The InChIKey is VMNAIWACVDCNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-8(13)15-7-12-6-9-4-2-3-5-10(9)11(12)14/h2-5H,6-7H2,1H3.
What are the key properties of (3-oxo-1H-isoindol-2-yl)methyl acetate?
(3-oxo-1H-isoindol-2-yl)methyl acetate has a molecular weight of 205.21 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-1H-isoindol-2-yl)methyl acetate is sourced from PubChem (CID 23274019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).