2-[[7-(3-isocyano-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile

C20H13N5O — CID 167359929

IUPAC2-[[7-(3-isocyano-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
SMILES[C-]#[N+]c1[nH]nc2ccc(-c3cccc4c3CN(CC(=C)C#N)C4=O)cc12
InChIInChI=1S/C20H13N5O/c1-12(9-21)10-25-11-17-14(4-3-5-15(17)20(25)26)13-6-7-18-16(8-13)19(22-2)24-23-18/h3-8H,1,10-11H2,(H,23,24)
InChIKeySUPHTXUKQOOZEY-UHFFFAOYSA-N
MW339.36 g/mol
LogP3.82
Rot. Bonds3

About 2-[[7-(3-isocyano-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile

2-[[7-(3-isocyano-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile (PubChem CID 167359929) has the molecular formula C20H13N5O and a molecular weight of 339.36 g/mol. Its IUPAC name is 2-[[7-(3-isocyano-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[[7-(3-isocyano-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
PubChem CID167359929
Molecular FormulaC20H13N5O
Molecular Weight339.36 g/mol
Exact Mass339.11
IUPAC Name2-[[7-(3-isocyano-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
SMILES[C-]#[N+]c1[nH]nc2ccc(-c3cccc4c3CN(CC(=C)C#N)C4=O)cc12
InChIInChI=1S/C20H13N5O/c1-12(9-21)10-25-11-17-14(4-3-5-15(17)20(25)26)13-6-7-18-16(8-13)19(22-2)24-23-18/h3-8H,1,10-11H2,(H,23,24)
InChIKeySUPHTXUKQOOZEY-UHFFFAOYSA-N
XLogP3.82
TPSA77.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(3-isocyano-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
The IUPAC name of 2-[[7-(3-isocyano-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile (CID 167359929) is 2-[[7-(3-isocyano-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile.
What is the SMILES notation for 2-[[7-(3-isocyano-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
The canonical SMILES for 2-[[7-(3-isocyano-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile is [C-]#[N+]c1[nH]nc2ccc(-c3cccc4c3CN(CC(=C)C#N)C4=O)cc12.
What is the InChIKey of 2-[[7-(3-isocyano-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
The InChIKey is SUPHTXUKQOOZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N5O/c1-12(9-21)10-25-11-17-14(4-3-5-15(17)20(25)26)13-6-7-18-16(8-13)19(22-2)24-23-18/h3-8H,1,10-11H2,(H,23,24).
What are the key properties of 2-[[7-(3-isocyano-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
2-[[7-(3-isocyano-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile has a molecular weight of 339.36 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(3-isocyano-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile is sourced from PubChem (CID 167359929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).