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

C19H14N4O — CID 162528484

IUPAC2-[[7-(1H-indazol-3-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
SMILESC=C(C#N)CN1Cc2c(cccc2-c2n[nH]c3ccccc23)C1=O
InChIInChI=1S/C19H14N4O/c1-12(9-20)10-23-11-16-13(6-4-7-14(16)19(23)24)18-15-5-2-3-8-17(15)21-22-18/h2-8H,1,10-11H2,(H,21,22)
InChIKeyNREZLSTUQRZZPJ-UHFFFAOYSA-N
MW314.35 g/mol
LogP3.27
Rot. Bonds3

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

2-[[7-(1H-indazol-3-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile (PubChem CID 162528484) has the molecular formula C19H14N4O and a molecular weight of 314.35 g/mol. Its IUPAC name is 2-[[7-(1H-indazol-3-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[[7-(1H-indazol-3-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
PubChem CID162528484
Molecular FormulaC19H14N4O
Molecular Weight314.35 g/mol
Exact Mass314.12
IUPAC Name2-[[7-(1H-indazol-3-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
SMILESC=C(C#N)CN1Cc2c(cccc2-c2n[nH]c3ccccc23)C1=O
InChIInChI=1S/C19H14N4O/c1-12(9-20)10-23-11-16-13(6-4-7-14(16)19(23)24)18-15-5-2-3-8-17(15)21-22-18/h2-8H,1,10-11H2,(H,21,22)
InChIKeyNREZLSTUQRZZPJ-UHFFFAOYSA-N
XLogP3.27
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 53.27
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-(1H-indazol-3-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
The IUPAC name of 2-[[7-(1H-indazol-3-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile (CID 162528484) is 2-[[7-(1H-indazol-3-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile.
What is the SMILES notation for 2-[[7-(1H-indazol-3-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
The canonical SMILES for 2-[[7-(1H-indazol-3-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile is C=C(C#N)CN1Cc2c(cccc2-c2n[nH]c3ccccc23)C1=O.
What is the InChIKey of 2-[[7-(1H-indazol-3-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
The InChIKey is NREZLSTUQRZZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O/c1-12(9-20)10-23-11-16-13(6-4-7-14(16)19(23)24)18-15-5-2-3-8-17(15)21-22-18/h2-8H,1,10-11H2,(H,21,22).
What are the key properties of 2-[[7-(1H-indazol-3-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
2-[[7-(1H-indazol-3-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile has a molecular weight of 314.35 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(1H-indazol-3-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile is sourced from PubChem (CID 162528484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).