(2-methyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methyl acetate

C12H13NO5 — CID 176825630

IUPAC(2-methyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methyl acetate
SMILESCC(=O)OCC12C=CC(O1)C1C(=O)N(C)C(=O)C12
InChIInChI=1S/C12H13NO5/c1-6(14)17-5-12-4-3-7(18-12)8-9(12)11(16)13(2)10(8)15/h3-4,7-9H,5H2,1-2H3
InChIKeyHQYVSMMJJADKOM-UHFFFAOYSA-N
MW251.24 g/mol
LogP-0.51
Rot. Bonds2

About (2-methyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methyl acetate

(2-methyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methyl acetate (PubChem CID 176825630) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is (2-methyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methyl acetate.

Molecular Properties

Compound Name(2-methyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methyl acetate
PubChem CID176825630
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name(2-methyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methyl acetate
SMILESCC(=O)OCC12C=CC(O1)C1C(=O)N(C)C(=O)C12
InChIInChI=1S/C12H13NO5/c1-6(14)17-5-12-4-3-7(18-12)8-9(12)11(16)13(2)10(8)15/h3-4,7-9H,5H2,1-2H3
InChIKeyHQYVSMMJJADKOM-UHFFFAOYSA-N
XLogP-0.51
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 5-0.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
CID 23938673
[(3aS,4R,7R,7aR)-2-(4-ethoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
CID 126311922
[(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl acetate
CID 101391979
[(3aS,4R,7R,7aR)-2-(2,5-dimethoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
CID 126295405
[(3aR,4S,7R,7aR)-2-(3-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
CID 51420728
[(3aR,4R,7R,7aS)-2-(2-methoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
CID 126304367
[(3aR,4S,7R,7aS)-2-[4-[(4-methylphenyl)diazenyl]phenyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
CID 126294302
[(3aR,4S,7R,7aR)-2-(3-iodophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
CID 126283668
[(3aS,4S,7R,7aS)-2-[4-[(4-methylphenyl)diazenyl]phenyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
CID 126294305
[(3aS,4S,7R,7aR)-1,3-dioxo-2-pyridin-3-yl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
CID 126300697
2-[7-(2-methylprop-2-enoyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]ethyl 2-methylprop-2-enoate
CID 163556292
(3aR,4R,7S,7aS)-7-but-3-enyl-2-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 102171451

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methyl acetate?
The IUPAC name of (2-methyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methyl acetate (CID 176825630) is (2-methyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methyl acetate.
What is the SMILES notation for (2-methyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methyl acetate?
The canonical SMILES for (2-methyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methyl acetate is CC(=O)OCC12C=CC(O1)C1C(=O)N(C)C(=O)C12.
What is the InChIKey of (2-methyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methyl acetate?
The InChIKey is HQYVSMMJJADKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-6(14)17-5-12-4-3-7(18-12)8-9(12)11(16)13(2)10(8)15/h3-4,7-9H,5H2,1-2H3.
What are the key properties of (2-methyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methyl acetate?
(2-methyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methyl acetate has a molecular weight of 251.24 g/mol, XLogP of -0.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methyl acetate is sourced from PubChem (CID 176825630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).