2-isocyano-2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-phenylacetamide

C17H13N3O2 — CID 20669353

IUPAC2-isocyano-2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-phenylacetamide
SMILES[C-]#[N+]C(C(=O)Nc1ccccc1)C1NC(=O)c2ccccc21
InChIInChI=1S/C17H13N3O2/c1-18-15(17(22)19-11-7-3-2-4-8-11)14-12-9-5-6-10-13(12)16(21)20-14/h2-10,14-15H,(H,19,22)(H,20,21)
InChIKeyZHXPGTKNUBRFQB-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.40
Rot. Bonds3

About 2-isocyano-2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-phenylacetamide

2-isocyano-2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-phenylacetamide (PubChem CID 20669353) has the molecular formula C17H13N3O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-isocyano-2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-phenylacetamide.

Molecular Properties

Compound Name2-isocyano-2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-phenylacetamide
PubChem CID20669353
Molecular FormulaC17H13N3O2
Molecular Weight291.31 g/mol
Exact Mass291.10
IUPAC Name2-isocyano-2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-phenylacetamide
SMILES[C-]#[N+]C(C(=O)Nc1ccccc1)C1NC(=O)c2ccccc21
InChIInChI=1S/C17H13N3O2/c1-18-15(17(22)19-11-7-3-2-4-8-11)14-12-9-5-6-10-13(12)16(21)20-14/h2-10,14-15H,(H,19,22)(H,20,21)
InChIKeyZHXPGTKNUBRFQB-UHFFFAOYSA-N
XLogP2.40
TPSA62.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-isocyano-2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-phenylacetamide?
The IUPAC name of 2-isocyano-2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-phenylacetamide (CID 20669353) is 2-isocyano-2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-phenylacetamide.
What is the SMILES notation for 2-isocyano-2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-phenylacetamide?
The canonical SMILES for 2-isocyano-2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-phenylacetamide is [C-]#[N+]C(C(=O)Nc1ccccc1)C1NC(=O)c2ccccc21.
What is the InChIKey of 2-isocyano-2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-phenylacetamide?
The InChIKey is ZHXPGTKNUBRFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2/c1-18-15(17(22)19-11-7-3-2-4-8-11)14-12-9-5-6-10-13(12)16(21)20-14/h2-10,14-15H,(H,19,22)(H,20,21).
What are the key properties of 2-isocyano-2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-phenylacetamide?
2-isocyano-2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-phenylacetamide has a molecular weight of 291.31 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-phenylacetamide is sourced from PubChem (CID 20669353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).