propyl 4-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoate

C20H17N3O7 — CID 7233418

IUPACpropyl 4-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1
InChIInChI=1S/C20H17N3O7/c1-2-10-30-20(27)12-6-8-13(9-7-12)21-16(24)11-22-18(25)14-4-3-5-15(23(28)29)17(14)19(22)26/h3-9H,2,10-11H2,1H3,(H,21,24)
InChIKeyAMXKFMFMIZZQKZ-UHFFFAOYSA-N
MW411.37 g/mol
LogP2.40
Rot. Bonds7

About propyl 4-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoate

propyl 4-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoate (PubChem CID 7233418) has the molecular formula C20H17N3O7 and a molecular weight of 411.37 g/mol. Its IUPAC name is propyl 4-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoate
PubChem CID7233418
Molecular FormulaC20H17N3O7
Molecular Weight411.37 g/mol
Exact Mass411.11
IUPAC Namepropyl 4-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1
InChIInChI=1S/C20H17N3O7/c1-2-10-30-20(27)12-6-8-13(9-7-12)21-16(24)11-22-18(25)14-4-3-5-15(23(28)29)17(14)19(22)26/h3-9H,2,10-11H2,1H3,(H,21,24)
InChIKeyAMXKFMFMIZZQKZ-UHFFFAOYSA-N
XLogP2.40
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 52.40
H-Bond Donors ≤ 51
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 propyl 4-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoate with MolForge

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Related Compounds

butyl 4-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 19170047
N-(4-acetylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2705004
propyl 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 19168389
N-[2-(diethylamino)ethyl]-4-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzamide
CID 110839390
butyl 3-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]benzoate
CID 19170173
N-(3-methoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704946
N-butyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704808
N-(4-ethylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 2789045
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(3-propan-2-ylphenyl)acetamide
CID 24567329
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 42976069
N-carbamoyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704913
N-(3-ethynylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 31036506

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoate?
The IUPAC name of propyl 4-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoate (CID 7233418) is propyl 4-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoate.
What is the SMILES notation for propyl 4-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoate?
The canonical SMILES for propyl 4-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoate is CCCOC(=O)c1ccc(NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1.
What is the InChIKey of propyl 4-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoate?
The InChIKey is AMXKFMFMIZZQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O7/c1-2-10-30-20(27)12-6-8-13(9-7-12)21-16(24)11-22-18(25)14-4-3-5-15(23(28)29)17(14)19(22)26/h3-9H,2,10-11H2,1H3,(H,21,24).
What are the key properties of propyl 4-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoate?
propyl 4-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoate has a molecular weight of 411.37 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoate is sourced from PubChem (CID 7233418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).