propyl 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate

C18H14N2O6 — CID 19168389

IUPACpropyl 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
SMILESCCCOC(=O)c1ccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1
InChIInChI=1S/C18H14N2O6/c1-2-10-26-18(23)11-6-8-12(9-7-11)19-16(21)13-4-3-5-14(20(24)25)15(13)17(19)22/h3-9H,2,10H2,1H3
InChIKeyAFOBCFSZLPSJAW-UHFFFAOYSA-N
MW354.32 g/mol
LogP2.96
Rot. Bonds5

About propyl 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate

propyl 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 19168389) has the molecular formula C18H14N2O6 and a molecular weight of 354.32 g/mol. Its IUPAC name is propyl 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Namepropyl 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
PubChem CID19168389
Molecular FormulaC18H14N2O6
Molecular Weight354.32 g/mol
Exact Mass354.09
IUPAC Namepropyl 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
SMILESCCCOC(=O)c1ccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1
InChIInChI=1S/C18H14N2O6/c1-2-10-26-18(23)11-6-8-12(9-7-11)19-16(21)13-4-3-5-14(20(24)25)15(13)17(19)22/h3-9H,2,10H2,1H3
InChIKeyAFOBCFSZLPSJAW-UHFFFAOYSA-N
XLogP2.96
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

[2-(4-ethylphenyl)-2-oxoethyl] 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 1331886
propyl 4-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoate
CID 7233418
(4-tert-butylphenyl) 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 626418
4-nitro-2-(4-propan-2-ylphenyl)isoindole-1,3-dione
CID 19168396
[4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] 2-methylprop-2-enoate
CID 1100283
butyl 4-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 19170047
[4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] prop-2-enoate
CID 5142305
N-(3-hydroxyphenyl)-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzamide
CID 1357507
2-(2-methylphenoxy)-N-[4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl]acetamide
CID 3091548
[(2S)-1-oxo-1-phenylbutan-2-yl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 1315910
2-[4-(3,4-dimethylphenoxy)phenyl]-4-nitroisoindole-1,3-dione
CID 4597058
butyl 4-[13-(4-butoxycarbonylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoate
CID 3119628

Frequently Asked Questions

What is the IUPAC name of propyl 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of propyl 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate (CID 19168389) is propyl 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for propyl 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for propyl 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate is CCCOC(=O)c1ccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1.
What is the InChIKey of propyl 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is AFOBCFSZLPSJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O6/c1-2-10-26-18(23)11-6-8-12(9-7-11)19-16(21)13-4-3-5-14(20(24)25)15(13)17(19)22/h3-9H,2,10H2,1H3.
What are the key properties of propyl 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate?
propyl 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 354.32 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 19168389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).