3-(1-prop-2-ynyl-2,3-dihydro-1H-isoindol-5-yl)pyridine-2-carbonitrile

C17H13N3 — CID 153457209

IUPAC3-(1-prop-2-ynyl-2,3-dihydro-1H-isoindol-5-yl)pyridine-2-carbonitrile
SMILESC#CCC1NCc2cc(-c3cccnc3C#N)ccc21
InChIInChI=1S/C17H13N3/c1-2-4-16-15-7-6-12(9-13(15)11-20-16)14-5-3-8-19-17(14)10-18/h1,3,5-9,16,20H,4,11H2
InChIKeyJADPTQLFYYMHNX-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.79
Rot. Bonds2

About 3-(1-prop-2-ynyl-2,3-dihydro-1H-isoindol-5-yl)pyridine-2-carbonitrile

3-(1-prop-2-ynyl-2,3-dihydro-1H-isoindol-5-yl)pyridine-2-carbonitrile (PubChem CID 153457209) has the molecular formula C17H13N3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-(1-prop-2-ynyl-2,3-dihydro-1H-isoindol-5-yl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-(1-prop-2-ynyl-2,3-dihydro-1H-isoindol-5-yl)pyridine-2-carbonitrile
PubChem CID153457209
Molecular FormulaC17H13N3
Molecular Weight259.31 g/mol
Exact Mass259.11
IUPAC Name3-(1-prop-2-ynyl-2,3-dihydro-1H-isoindol-5-yl)pyridine-2-carbonitrile
SMILESC#CCC1NCc2cc(-c3cccnc3C#N)ccc21
InChIInChI=1S/C17H13N3/c1-2-4-16-15-7-6-12(9-13(15)11-20-16)14-5-3-8-19-17(14)10-18/h1,3,5-9,16,20H,4,11H2
InChIKeyJADPTQLFYYMHNX-UHFFFAOYSA-N
XLogP2.79
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-prop-2-ynyl-2,3-dihydro-1H-isoindol-5-yl)pyridine-2-carbonitrile?
The IUPAC name of 3-(1-prop-2-ynyl-2,3-dihydro-1H-isoindol-5-yl)pyridine-2-carbonitrile (CID 153457209) is 3-(1-prop-2-ynyl-2,3-dihydro-1H-isoindol-5-yl)pyridine-2-carbonitrile.
What is the SMILES notation for 3-(1-prop-2-ynyl-2,3-dihydro-1H-isoindol-5-yl)pyridine-2-carbonitrile?
The canonical SMILES for 3-(1-prop-2-ynyl-2,3-dihydro-1H-isoindol-5-yl)pyridine-2-carbonitrile is C#CCC1NCc2cc(-c3cccnc3C#N)ccc21.
What is the InChIKey of 3-(1-prop-2-ynyl-2,3-dihydro-1H-isoindol-5-yl)pyridine-2-carbonitrile?
The InChIKey is JADPTQLFYYMHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3/c1-2-4-16-15-7-6-12(9-13(15)11-20-16)14-5-3-8-19-17(14)10-18/h1,3,5-9,16,20H,4,11H2.
What are the key properties of 3-(1-prop-2-ynyl-2,3-dihydro-1H-isoindol-5-yl)pyridine-2-carbonitrile?
3-(1-prop-2-ynyl-2,3-dihydro-1H-isoindol-5-yl)pyridine-2-carbonitrile has a molecular weight of 259.31 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-prop-2-ynyl-2,3-dihydro-1H-isoindol-5-yl)pyridine-2-carbonitrile is sourced from PubChem (CID 153457209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).