2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1-phenylethyl)propanamide

C19H17N3O5 — CID 2914467

IUPAC2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1-phenylethyl)propanamide
SMILESCC(NC(=O)C(C)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1ccccc1
InChIInChI=1S/C19H17N3O5/c1-11(13-7-4-3-5-8-13)20-17(23)12(2)21-18(24)14-9-6-10-15(22(26)27)16(14)19(21)25/h3-12H,1-2H3,(H,20,23)
InChIKeyYWWBSUZTIQZRSR-UHFFFAOYSA-N
MW367.36 g/mol
LogP2.46
Rot. Bonds5

About 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1-phenylethyl)propanamide

2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1-phenylethyl)propanamide (PubChem CID 2914467) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1-phenylethyl)propanamide.

Molecular Properties

Compound Name2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1-phenylethyl)propanamide
PubChem CID2914467
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Name2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1-phenylethyl)propanamide
SMILESCC(NC(=O)C(C)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1ccccc1
InChIInChI=1S/C19H17N3O5/c1-11(13-7-4-3-5-8-13)20-17(23)12(2)21-18(24)14-9-6-10-15(22(26)27)16(14)19(21)25/h3-12H,1-2H3,(H,20,23)
InChIKeyYWWBSUZTIQZRSR-UHFFFAOYSA-N
XLogP2.46
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.46
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1-phenylethyl)propanamide?
The IUPAC name of 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1-phenylethyl)propanamide (CID 2914467) is 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1-phenylethyl)propanamide.
What is the SMILES notation for 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1-phenylethyl)propanamide?
The canonical SMILES for 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1-phenylethyl)propanamide is CC(NC(=O)C(C)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1ccccc1.
What is the InChIKey of 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1-phenylethyl)propanamide?
The InChIKey is YWWBSUZTIQZRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5/c1-11(13-7-4-3-5-8-13)20-17(23)12(2)21-18(24)14-9-6-10-15(22(26)27)16(14)19(21)25/h3-12H,1-2H3,(H,20,23).
What are the key properties of 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1-phenylethyl)propanamide?
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1-phenylethyl)propanamide has a molecular weight of 367.36 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1-phenylethyl)propanamide is sourced from PubChem (CID 2914467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).