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

C20H18N4O — CID 162528390

IUPAC2-[[7-[4-methanimidoyl-3-(methylamino)phenyl]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
SMILES[H]/N=C/c1ccc(-c2cccc3c2CN(CC(=C)C#N)C3=O)cc1NC
InChIInChI=1S/C20H18N4O/c1-13(9-21)11-24-12-18-16(4-3-5-17(18)20(24)25)14-6-7-15(10-22)19(8-14)23-2/h3-8,10,22-23H,1,11-12H2,2H3/b22-10+
InChIKeyYIEUFEQOGYGLAU-LSHDLFTRSA-N
MW330.39 g/mol
LogP3.43
Rot. Bonds5

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

2-[[7-[4-methanimidoyl-3-(methylamino)phenyl]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile (PubChem CID 162528390) has the molecular formula C20H18N4O and a molecular weight of 330.39 g/mol. Its IUPAC name is 2-[[7-[4-methanimidoyl-3-(methylamino)phenyl]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[[7-[4-methanimidoyl-3-(methylamino)phenyl]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
PubChem CID162528390
Molecular FormulaC20H18N4O
Molecular Weight330.39 g/mol
Exact Mass330.15
IUPAC Name2-[[7-[4-methanimidoyl-3-(methylamino)phenyl]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
SMILES[H]/N=C/c1ccc(-c2cccc3c2CN(CC(=C)C#N)C3=O)cc1NC
InChIInChI=1S/C20H18N4O/c1-13(9-21)11-24-12-18-16(4-3-5-17(18)20(24)25)14-6-7-15(10-22)19(8-14)23-2/h3-8,10,22-23H,1,11-12H2,2H3/b22-10+
InChIKeyYIEUFEQOGYGLAU-LSHDLFTRSA-N
XLogP3.43
TPSA79.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-[4-methanimidoyl-3-(methylamino)phenyl]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
The IUPAC name of 2-[[7-[4-methanimidoyl-3-(methylamino)phenyl]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile (CID 162528390) is 2-[[7-[4-methanimidoyl-3-(methylamino)phenyl]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile.
What is the SMILES notation for 2-[[7-[4-methanimidoyl-3-(methylamino)phenyl]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
The canonical SMILES for 2-[[7-[4-methanimidoyl-3-(methylamino)phenyl]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile is [H]/N=C/c1ccc(-c2cccc3c2CN(CC(=C)C#N)C3=O)cc1NC.
What is the InChIKey of 2-[[7-[4-methanimidoyl-3-(methylamino)phenyl]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
The InChIKey is YIEUFEQOGYGLAU-LSHDLFTRSA-N. The full InChI is InChI=1S/C20H18N4O/c1-13(9-21)11-24-12-18-16(4-3-5-17(18)20(24)25)14-6-7-15(10-22)19(8-14)23-2/h3-8,10,22-23H,1,11-12H2,2H3/b22-10+.
What are the key properties of 2-[[7-[4-methanimidoyl-3-(methylamino)phenyl]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
2-[[7-[4-methanimidoyl-3-(methylamino)phenyl]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile has a molecular weight of 330.39 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[4-methanimidoyl-3-(methylamino)phenyl]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile is sourced from PubChem (CID 162528390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).