2-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenoxy]acetonitrile

C16H16N2O3 — CID 43369792

IUPAC2-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenoxy]acetonitrile
SMILESN#CCOc1ccccc1N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C16H16N2O3/c17-9-10-21-14-8-4-3-7-13(14)18-15(19)11-5-1-2-6-12(11)16(18)20/h3-4,7-8,11-12H,1-2,5-6,10H2
InChIKeyJPHCGKQRGUAWFY-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.27
Rot. Bonds3

About 2-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenoxy]acetonitrile

2-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenoxy]acetonitrile (PubChem CID 43369792) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is 2-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenoxy]acetonitrile
PubChem CID43369792
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name2-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenoxy]acetonitrile
SMILESN#CCOc1ccccc1N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C16H16N2O3/c17-9-10-21-14-8-4-3-7-13(14)18-15(19)11-5-1-2-6-12(11)16(18)20/h3-4,7-8,11-12H,1-2,5-6,10H2
InChIKeyJPHCGKQRGUAWFY-UHFFFAOYSA-N
XLogP2.27
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenoxy]acetonitrile?
The IUPAC name of 2-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenoxy]acetonitrile (CID 43369792) is 2-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenoxy]acetonitrile?
The canonical SMILES for 2-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenoxy]acetonitrile is N#CCOc1ccccc1N1C(=O)C2CCCCC2C1=O.
What is the InChIKey of 2-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenoxy]acetonitrile?
The InChIKey is JPHCGKQRGUAWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c17-9-10-21-14-8-4-3-7-13(14)18-15(19)11-5-1-2-6-12(11)16(18)20/h3-4,7-8,11-12H,1-2,5-6,10H2.
What are the key properties of 2-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenoxy]acetonitrile?
2-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenoxy]acetonitrile has a molecular weight of 284.31 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenoxy]acetonitrile is sourced from PubChem (CID 43369792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).