2-[[7-(6-amino-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile

C17H14N4O — CID 162529125

IUPAC2-[[7-(6-amino-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
SMILESC=C(C#N)CN1Cc2c(cccc2-c2ccc(N)nc2)C1=O
InChIInChI=1S/C17H14N4O/c1-11(7-18)9-21-10-15-13(3-2-4-14(15)17(21)22)12-5-6-16(19)20-8-12/h2-6,8H,1,9-10H2,(H2,19,20)
InChIKeyLRPOVAAOHUHELA-UHFFFAOYSA-N
MW290.33 g/mol
LogP2.37
Rot. Bonds3

About 2-[[7-(6-amino-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile

2-[[7-(6-amino-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile (PubChem CID 162529125) has the molecular formula C17H14N4O and a molecular weight of 290.33 g/mol. Its IUPAC name is 2-[[7-(6-amino-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[[7-(6-amino-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
PubChem CID162529125
Molecular FormulaC17H14N4O
Molecular Weight290.33 g/mol
Exact Mass290.12
IUPAC Name2-[[7-(6-amino-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
SMILESC=C(C#N)CN1Cc2c(cccc2-c2ccc(N)nc2)C1=O
InChIInChI=1S/C17H14N4O/c1-11(7-18)9-21-10-15-13(3-2-4-14(15)17(21)22)12-5-6-16(19)20-8-12/h2-6,8H,1,9-10H2,(H2,19,20)
InChIKeyLRPOVAAOHUHELA-UHFFFAOYSA-N
XLogP2.37
TPSA83.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(6-amino-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
The IUPAC name of 2-[[7-(6-amino-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile (CID 162529125) is 2-[[7-(6-amino-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile.
What is the SMILES notation for 2-[[7-(6-amino-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
The canonical SMILES for 2-[[7-(6-amino-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile is C=C(C#N)CN1Cc2c(cccc2-c2ccc(N)nc2)C1=O.
What is the InChIKey of 2-[[7-(6-amino-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
The InChIKey is LRPOVAAOHUHELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O/c1-11(7-18)9-21-10-15-13(3-2-4-14(15)17(21)22)12-5-6-16(19)20-8-12/h2-6,8H,1,9-10H2,(H2,19,20).
What are the key properties of 2-[[7-(6-amino-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
2-[[7-(6-amino-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile has a molecular weight of 290.33 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(6-amino-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile is sourced from PubChem (CID 162529125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).