2-[2-(4-methoxyphenyl)-3-oxo-1H-isoindol-1-yl]acetonitrile

C17H14N2O2 — CID 11231262

IUPAC2-[2-(4-methoxyphenyl)-3-oxo-1H-isoindol-1-yl]acetonitrile
SMILESCOc1ccc(N2C(=O)c3ccccc3C2CC#N)cc1
InChIInChI=1S/C17H14N2O2/c1-21-13-8-6-12(7-9-13)19-16(10-11-18)14-4-2-3-5-15(14)17(19)20/h2-9,16H,10H2,1H3
InChIKeyIPPUALNOCJXNFQ-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.31
Rot. Bonds3

About 2-[2-(4-methoxyphenyl)-3-oxo-1H-isoindol-1-yl]acetonitrile

2-[2-(4-methoxyphenyl)-3-oxo-1H-isoindol-1-yl]acetonitrile (PubChem CID 11231262) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)-3-oxo-1H-isoindol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)-3-oxo-1H-isoindol-1-yl]acetonitrile
PubChem CID11231262
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name2-[2-(4-methoxyphenyl)-3-oxo-1H-isoindol-1-yl]acetonitrile
SMILESCOc1ccc(N2C(=O)c3ccccc3C2CC#N)cc1
InChIInChI=1S/C17H14N2O2/c1-21-13-8-6-12(7-9-13)19-16(10-11-18)14-4-2-3-5-15(14)17(19)20/h2-9,16H,10H2,1H3
InChIKeyIPPUALNOCJXNFQ-UHFFFAOYSA-N
XLogP3.31
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)-3-oxo-1H-isoindol-1-yl]acetonitrile?
The IUPAC name of 2-[2-(4-methoxyphenyl)-3-oxo-1H-isoindol-1-yl]acetonitrile (CID 11231262) is 2-[2-(4-methoxyphenyl)-3-oxo-1H-isoindol-1-yl]acetonitrile.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)-3-oxo-1H-isoindol-1-yl]acetonitrile?
The canonical SMILES for 2-[2-(4-methoxyphenyl)-3-oxo-1H-isoindol-1-yl]acetonitrile is COc1ccc(N2C(=O)c3ccccc3C2CC#N)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)-3-oxo-1H-isoindol-1-yl]acetonitrile?
The InChIKey is IPPUALNOCJXNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-21-13-8-6-12(7-9-13)19-16(10-11-18)14-4-2-3-5-15(14)17(19)20/h2-9,16H,10H2,1H3.
What are the key properties of 2-[2-(4-methoxyphenyl)-3-oxo-1H-isoindol-1-yl]acetonitrile?
2-[2-(4-methoxyphenyl)-3-oxo-1H-isoindol-1-yl]acetonitrile has a molecular weight of 278.31 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)-3-oxo-1H-isoindol-1-yl]acetonitrile is sourced from PubChem (CID 11231262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).