2-[5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylphenoxy]propanenitrile

C18H18N2O3 — CID 13285964

IUPAC2-[5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylphenoxy]propanenitrile
SMILESCc1ccc(N2C(=O)C3=C(CCCC3)C2=O)cc1OC(C)C#N
InChIInChI=1S/C18H18N2O3/c1-11-7-8-13(9-16(11)23-12(2)10-19)20-17(21)14-5-3-4-6-15(14)18(20)22/h7-9,12H,3-6H2,1-2H3
InChIKeyQPXPXQXJEZVVDP-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.03
Rot. Bonds3

About 2-[5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylphenoxy]propanenitrile

2-[5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylphenoxy]propanenitrile (PubChem CID 13285964) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2-[5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylphenoxy]propanenitrile.

Molecular Properties

Compound Name2-[5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylphenoxy]propanenitrile
PubChem CID13285964
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name2-[5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylphenoxy]propanenitrile
SMILESCc1ccc(N2C(=O)C3=C(CCCC3)C2=O)cc1OC(C)C#N
InChIInChI=1S/C18H18N2O3/c1-11-7-8-13(9-16(11)23-12(2)10-19)20-17(21)14-5-3-4-6-15(14)18(20)22/h7-9,12H,3-6H2,1-2H3
InChIKeyQPXPXQXJEZVVDP-UHFFFAOYSA-N
XLogP3.03
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.03
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-[5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylphenoxy]propanenitrile?
The IUPAC name of 2-[5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylphenoxy]propanenitrile (CID 13285964) is 2-[5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylphenoxy]propanenitrile.
What is the SMILES notation for 2-[5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylphenoxy]propanenitrile?
The canonical SMILES for 2-[5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylphenoxy]propanenitrile is Cc1ccc(N2C(=O)C3=C(CCCC3)C2=O)cc1OC(C)C#N.
What is the InChIKey of 2-[5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylphenoxy]propanenitrile?
The InChIKey is QPXPXQXJEZVVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-11-7-8-13(9-16(11)23-12(2)10-19)20-17(21)14-5-3-4-6-15(14)18(20)22/h7-9,12H,3-6H2,1-2H3.
What are the key properties of 2-[5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylphenoxy]propanenitrile?
2-[5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylphenoxy]propanenitrile has a molecular weight of 310.35 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylphenoxy]propanenitrile is sourced from PubChem (CID 13285964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).