2-[1-(4-methoxyphenyl)ethyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile

C19H18N2O2 — CID 110448100

IUPAC2-[1-(4-methoxyphenyl)ethyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOc1ccc(C(C)N2C(=O)c3c(C)cccc3C2C#N)cc1
InChIInChI=1S/C19H18N2O2/c1-12-5-4-6-16-17(11-20)21(19(22)18(12)16)13(2)14-7-9-15(23-3)10-8-14/h4-10,13,17H,1-3H3
InChIKeyZCHLITMIFRCUSD-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.79
Rot. Bonds3

About 2-[1-(4-methoxyphenyl)ethyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile

2-[1-(4-methoxyphenyl)ethyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110448100) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)ethyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name2-[1-(4-methoxyphenyl)ethyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110448100
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name2-[1-(4-methoxyphenyl)ethyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOc1ccc(C(C)N2C(=O)c3c(C)cccc3C2C#N)cc1
InChIInChI=1S/C19H18N2O2/c1-12-5-4-6-16-17(11-20)21(19(22)18(12)16)13(2)14-7-9-15(23-3)10-8-14/h4-10,13,17H,1-3H3
InChIKeyZCHLITMIFRCUSD-UHFFFAOYSA-N
XLogP3.79
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyphenyl)ethyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 2-[1-(4-methoxyphenyl)ethyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile (CID 110448100) is 2-[1-(4-methoxyphenyl)ethyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 2-[1-(4-methoxyphenyl)ethyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 2-[1-(4-methoxyphenyl)ethyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile is COc1ccc(C(C)N2C(=O)c3c(C)cccc3C2C#N)cc1.
What is the InChIKey of 2-[1-(4-methoxyphenyl)ethyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is ZCHLITMIFRCUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-12-5-4-6-16-17(11-20)21(19(22)18(12)16)13(2)14-7-9-15(23-3)10-8-14/h4-10,13,17H,1-3H3.
What are the key properties of 2-[1-(4-methoxyphenyl)ethyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile?
2-[1-(4-methoxyphenyl)ethyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 306.37 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxyphenyl)ethyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110448100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).