7-[(3-nitrophenyl)methyl]-8H-[1,3]dioxolo[4,5-e]isoindol-6-one

C16H12N2O5 — CID 11849968

IUPAC7-[(3-nitrophenyl)methyl]-8H-[1,3]dioxolo[4,5-e]isoindol-6-one
SMILESO=C1c2ccc3c(c2CN1Cc1cccc([N+](=O)[O-])c1)OCO3
InChIInChI=1S/C16H12N2O5/c19-16-12-4-5-14-15(23-9-22-14)13(12)8-17(16)7-10-2-1-3-11(6-10)18(20)21/h1-6H,7-9H2
InChIKeyZGWWWDCCDAMZSQ-UHFFFAOYSA-N
MW312.28 g/mol
LogP2.48
Rot. Bonds3

About 7-[(3-nitrophenyl)methyl]-8H-[1,3]dioxolo[4,5-e]isoindol-6-one

7-[(3-nitrophenyl)methyl]-8H-[1,3]dioxolo[4,5-e]isoindol-6-one (PubChem CID 11849968) has the molecular formula C16H12N2O5 and a molecular weight of 312.28 g/mol. Its IUPAC name is 7-[(3-nitrophenyl)methyl]-8H-[1,3]dioxolo[4,5-e]isoindol-6-one.

Molecular Properties

Compound Name7-[(3-nitrophenyl)methyl]-8H-[1,3]dioxolo[4,5-e]isoindol-6-one
PubChem CID11849968
Molecular FormulaC16H12N2O5
Molecular Weight312.28 g/mol
Exact Mass312.07
IUPAC Name7-[(3-nitrophenyl)methyl]-8H-[1,3]dioxolo[4,5-e]isoindol-6-one
SMILESO=C1c2ccc3c(c2CN1Cc1cccc([N+](=O)[O-])c1)OCO3
InChIInChI=1S/C16H12N2O5/c19-16-12-4-5-14-15(23-9-22-14)13(12)8-17(16)7-10-2-1-3-11(6-10)18(20)21/h1-6H,7-9H2
InChIKeyZGWWWDCCDAMZSQ-UHFFFAOYSA-N
XLogP2.48
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(1,3-benzodioxol-5-yl)-2-[(3-nitrophenyl)methyl]pyridazin-3-one
CID 7663929
5-(3-nitrophenyl)-1,3-benzodioxole
CID 71197366
3,5-dinitro-1-[(3-nitrophenyl)methyl]pyridin-4-one
CID 125114610
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-nitrophenyl)acetamide
CID 86060341
(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126106633
1-[(3-nitrophenyl)methyl]pyrrole-2,5-diol
CID 90709675
4-[(3-nitrophenyl)methyl]-1H-tetrazol-5-one
CID 150670367
3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-1,3-oxazolidin-2-one
CID 68789482
3-hydroxy-2-[(3-nitrophenyl)methyl]-3H-isoindol-1-one
CID 141210999
sodium 2-(3-nitrophenyl)acetate
CID 20571503
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 3923254
1-[(2-chlorophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 5093015

Frequently Asked Questions

What is the IUPAC name of 7-[(3-nitrophenyl)methyl]-8H-[1,3]dioxolo[4,5-e]isoindol-6-one?
The IUPAC name of 7-[(3-nitrophenyl)methyl]-8H-[1,3]dioxolo[4,5-e]isoindol-6-one (CID 11849968) is 7-[(3-nitrophenyl)methyl]-8H-[1,3]dioxolo[4,5-e]isoindol-6-one.
What is the SMILES notation for 7-[(3-nitrophenyl)methyl]-8H-[1,3]dioxolo[4,5-e]isoindol-6-one?
The canonical SMILES for 7-[(3-nitrophenyl)methyl]-8H-[1,3]dioxolo[4,5-e]isoindol-6-one is O=C1c2ccc3c(c2CN1Cc1cccc([N+](=O)[O-])c1)OCO3.
What is the InChIKey of 7-[(3-nitrophenyl)methyl]-8H-[1,3]dioxolo[4,5-e]isoindol-6-one?
The InChIKey is ZGWWWDCCDAMZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O5/c19-16-12-4-5-14-15(23-9-22-14)13(12)8-17(16)7-10-2-1-3-11(6-10)18(20)21/h1-6H,7-9H2.
What are the key properties of 7-[(3-nitrophenyl)methyl]-8H-[1,3]dioxolo[4,5-e]isoindol-6-one?
7-[(3-nitrophenyl)methyl]-8H-[1,3]dioxolo[4,5-e]isoindol-6-one has a molecular weight of 312.28 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-nitrophenyl)methyl]-8H-[1,3]dioxolo[4,5-e]isoindol-6-one is sourced from PubChem (CID 11849968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).