[2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxo-3,1-benzoxazin-6-yl] acetate

C19H12N2O6 — CID 1274423

IUPAC[2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxo-3,1-benzoxazin-6-yl] acetate
SMILESCC(=O)Oc1ccc2nc(CN3C(=O)c4ccccc4C3=O)oc(=O)c2c1
InChIInChI=1S/C19H12N2O6/c1-10(22)26-11-6-7-15-14(8-11)19(25)27-16(20-15)9-21-17(23)12-4-2-3-5-13(12)18(21)24/h2-8H,9H2,1H3
InChIKeyAVTIWSGCCJLRJS-UHFFFAOYSA-N
MW364.31 g/mol
LogP1.91
Rot. Bonds3

About [2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxo-3,1-benzoxazin-6-yl] acetate

[2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxo-3,1-benzoxazin-6-yl] acetate (PubChem CID 1274423) has the molecular formula C19H12N2O6 and a molecular weight of 364.31 g/mol. Its IUPAC name is [2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxo-3,1-benzoxazin-6-yl] acetate.

Molecular Properties

Compound Name[2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxo-3,1-benzoxazin-6-yl] acetate
PubChem CID1274423
Molecular FormulaC19H12N2O6
Molecular Weight364.31 g/mol
Exact Mass364.07
IUPAC Name[2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxo-3,1-benzoxazin-6-yl] acetate
SMILESCC(=O)Oc1ccc2nc(CN3C(=O)c4ccccc4C3=O)oc(=O)c2c1
InChIInChI=1S/C19H12N2O6/c1-10(22)26-11-6-7-15-14(8-11)19(25)27-16(20-15)9-21-17(23)12-4-2-3-5-13(12)18(21)24/h2-8H,9H2,1H3
InChIKeyAVTIWSGCCJLRJS-UHFFFAOYSA-N
XLogP1.91
TPSA106.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxo-3,1-benzoxazin-6-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2,4-trimethyl-1,2-dihydroquinolin-6-yl (1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetate
CID 996076
(2,2,4-trimethyl-1H-quinolin-6-yl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 1349589
1H-Isoindole-1,3(2H)-dione, 2-((4-oxo-4H-3,1-benzoxazin-2-yl)methyl)-
CID 589907
2-[(6,7-dimethoxy-4-oxo-4H-3,1-benzoxazin-2-yl)methyl]-1H-isoindole-1,3(2H)-dione
CID 1238236
4-methyl-2-oxo-2H-chromen-6-yl (4-nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetate
CID 1247393
(2,2,4-trimethyl-1H-quinolin-6-yl) 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2874907
8-[3-(diethylamino)propoxy]-12H-isoindolo[1,2-b]quinazolin-10-one
CID 118710490
2,2,4-trimethyl-1,2-dihydro-6-quinolinyl 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanoate
CID 2869917
(3-acetylphenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 24978819
(2-Methyl-1,3-dioxoisoindol-5-yl) 2-aminobenzoate
CID 49798803
2-[(5-nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-4-oxo-4H-3,1-benzoxazin-6-yl acetate
CID 1026092
2-[4-[6-Methoxy-4-oxo-2-(trifluoromethyl)-1-quinolyl]butyl]isoindoline-1,3-dione
CID 71624613

Frequently Asked Questions

What is the IUPAC name of [2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxo-3,1-benzoxazin-6-yl] acetate?
The IUPAC name of [2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxo-3,1-benzoxazin-6-yl] acetate (CID 1274423) is [2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxo-3,1-benzoxazin-6-yl] acetate.
What is the SMILES notation for [2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxo-3,1-benzoxazin-6-yl] acetate?
The canonical SMILES for [2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxo-3,1-benzoxazin-6-yl] acetate is CC(=O)Oc1ccc2nc(CN3C(=O)c4ccccc4C3=O)oc(=O)c2c1.
What is the InChIKey of [2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxo-3,1-benzoxazin-6-yl] acetate?
The InChIKey is AVTIWSGCCJLRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O6/c1-10(22)26-11-6-7-15-14(8-11)19(25)27-16(20-15)9-21-17(23)12-4-2-3-5-13(12)18(21)24/h2-8H,9H2,1H3.
What are the key properties of [2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxo-3,1-benzoxazin-6-yl] acetate?
[2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxo-3,1-benzoxazin-6-yl] acetate has a molecular weight of 364.31 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxo-3,1-benzoxazin-6-yl] acetate is sourced from PubChem (CID 1274423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).