3-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(4-propan-2-ylphenyl)propanamide

C20H19N3O5 — CID 1301223

IUPAC3-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(4-propan-2-ylphenyl)propanamide
SMILESCC(C)c1ccc(NC(=O)CCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIInChI=1S/C20H19N3O5/c1-12(2)13-3-5-14(6-4-13)21-18(24)9-10-22-19(25)16-8-7-15(23(27)28)11-17(16)20(22)26/h3-8,11-12H,9-10H2,1-2H3,(H,21,24)
InChIKeyIPKKZJHSVURPNT-UHFFFAOYSA-N
MW381.39 g/mol
LogP3.34
Rot. Bonds6

About 3-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(4-propan-2-ylphenyl)propanamide

3-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(4-propan-2-ylphenyl)propanamide (PubChem CID 1301223) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is 3-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(4-propan-2-ylphenyl)propanamide.

Molecular Properties

Compound Name3-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(4-propan-2-ylphenyl)propanamide
PubChem CID1301223
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name3-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(4-propan-2-ylphenyl)propanamide
SMILESCC(C)c1ccc(NC(=O)CCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIInChI=1S/C20H19N3O5/c1-12(2)13-3-5-14(6-4-13)21-18(24)9-10-22-19(25)16-8-7-15(23(27)28)11-17(16)20(22)26/h3-8,11-12H,9-10H2,1-2H3,(H,21,24)
InChIKeyIPKKZJHSVURPNT-UHFFFAOYSA-N
XLogP3.34
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.34
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-Nitro-N-methylphthalimide
CID 92321
4-Nitrophthalimide
CID 6969
2-(1,3-Dioxo-1,3-dihydro-isoindol-2-YL)-N-P-tolyl-acetamide
CID 344672
3-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-o-tolyl-propionamide
CID 721309
2-Butyl-5-nitro-1H-isoindole-1,3(2H)-dione
CID 93297
3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-(3-methylphenyl)propanamide
CID 682204
5-(Dimethylamino)-2-[4-(dimethylamino)phenyl]isoindole-1,3-dione
CID 25270867
1-(4-Nitrobenzoyl)indoline
CID 722560
1h-Isoindole-1,3(2h)-dione, 4-nitro-2-phenyl-
CID 272783
5-[2-(4-Methylphenyl)-2-oxoethyl]-6-nitroisoindole-1,3-dione
CID 127046765
4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-phenylbutanamide
CID 744549
2-(2,6-diisopropylphenyl)-5-amino-1H-isoindole-1,3-dione
CID 1235479

Frequently Asked Questions

What is the IUPAC name of 3-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(4-propan-2-ylphenyl)propanamide?
The IUPAC name of 3-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(4-propan-2-ylphenyl)propanamide (CID 1301223) is 3-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(4-propan-2-ylphenyl)propanamide.
What is the SMILES notation for 3-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(4-propan-2-ylphenyl)propanamide?
The canonical SMILES for 3-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(4-propan-2-ylphenyl)propanamide is CC(C)c1ccc(NC(=O)CCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1.
What is the InChIKey of 3-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(4-propan-2-ylphenyl)propanamide?
The InChIKey is IPKKZJHSVURPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-12(2)13-3-5-14(6-4-13)21-18(24)9-10-22-19(25)16-8-7-15(23(27)28)11-17(16)20(22)26/h3-8,11-12H,9-10H2,1-2H3,(H,21,24).
What are the key properties of 3-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(4-propan-2-ylphenyl)propanamide?
3-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(4-propan-2-ylphenyl)propanamide has a molecular weight of 381.39 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(4-propan-2-ylphenyl)propanamide is sourced from PubChem (CID 1301223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).