2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione

C18H12N2O7 — CID 7563739

IUPAC2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione
SMILESO=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H12N2O7/c21-13(10-4-5-14-15(8-10)27-7-6-26-14)9-19-17(22)11-2-1-3-12(20(24)25)16(11)18(19)23/h1-5,8H,6-7,9H2
InChIKeyOHLOQDUPDCLQKB-UHFFFAOYSA-N
MW368.30 g/mol
LogP1.84
Rot. Bonds4

About 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione

2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione (PubChem CID 7563739) has the molecular formula C18H12N2O7 and a molecular weight of 368.30 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione
PubChem CID7563739
Molecular FormulaC18H12N2O7
Molecular Weight368.30 g/mol
Exact Mass368.06
IUPAC Name2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione
SMILESO=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H12N2O7/c21-13(10-4-5-14-15(8-10)27-7-6-26-14)9-19-17(22)11-2-1-3-12(20(24)25)16(11)18(19)23/h1-5,8H,6-7,9H2
InChIKeyOHLOQDUPDCLQKB-UHFFFAOYSA-N
XLogP1.84
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

4-nitro-2-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]isoindole-1,3-dione
CID 27264089
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 55452265
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2587758
2-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione
CID 4827018
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 16559120
2-[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl]-4-nitroisoindole-1,3-dione
CID 7563569
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 7183616
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
2-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione
CID 24584622
2-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]isoindole-1,3-dione
CID 47016579
phenacyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3996140
[2-(4-bromophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3950849

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione (CID 7563739) is 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione is O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione?
The InChIKey is OHLOQDUPDCLQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O7/c21-13(10-4-5-14-15(8-10)27-7-6-26-14)9-19-17(22)11-2-1-3-12(20(24)25)16(11)18(19)23/h1-5,8H,6-7,9H2.
What are the key properties of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione?
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione has a molecular weight of 368.30 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 7563739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).