2-[[7-[4-(ethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile

C20H19N3O — CID 162529212

IUPAC2-[[7-[4-(ethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
SMILESC=C(C#N)CN1Cc2c(cccc2-c2ccc(NCC)cc2)C1=O
InChIInChI=1S/C20H19N3O/c1-3-22-16-9-7-15(8-10-16)17-5-4-6-18-19(17)13-23(20(18)24)12-14(2)11-21/h4-10,22H,2-3,12-13H2,1H3
InChIKeyROQNDTWTOWZUCJ-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.82
Rot. Bonds5

About 2-[[7-[4-(ethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile

2-[[7-[4-(ethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile (PubChem CID 162529212) has the molecular formula C20H19N3O and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-[[7-[4-(ethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[[7-[4-(ethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
PubChem CID162529212
Molecular FormulaC20H19N3O
Molecular Weight317.39 g/mol
Exact Mass317.15
IUPAC Name2-[[7-[4-(ethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
SMILESC=C(C#N)CN1Cc2c(cccc2-c2ccc(NCC)cc2)C1=O
InChIInChI=1S/C20H19N3O/c1-3-22-16-9-7-15(8-10-16)17-5-4-6-18-19(17)13-23(20(18)24)12-14(2)11-21/h4-10,22H,2-3,12-13H2,1H3
InChIKeyROQNDTWTOWZUCJ-UHFFFAOYSA-N
XLogP3.82
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-[4-(ethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
The IUPAC name of 2-[[7-[4-(ethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile (CID 162529212) is 2-[[7-[4-(ethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile.
What is the SMILES notation for 2-[[7-[4-(ethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
The canonical SMILES for 2-[[7-[4-(ethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile is C=C(C#N)CN1Cc2c(cccc2-c2ccc(NCC)cc2)C1=O.
What is the InChIKey of 2-[[7-[4-(ethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
The InChIKey is ROQNDTWTOWZUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O/c1-3-22-16-9-7-15(8-10-16)17-5-4-6-18-19(17)13-23(20(18)24)12-14(2)11-21/h4-10,22H,2-3,12-13H2,1H3.
What are the key properties of 2-[[7-[4-(ethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
2-[[7-[4-(ethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile has a molecular weight of 317.39 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[4-(ethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile is sourced from PubChem (CID 162529212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).