2-(5-amino-1,3-dihydroisoindol-2-yl)pyridine-4-carbonitrile

C14H12N4 — CID 66000521

IUPAC2-(5-amino-1,3-dihydroisoindol-2-yl)pyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2Cc3ccc(N)cc3C2)c1
InChIInChI=1S/C14H12N4/c15-7-10-3-4-17-14(5-10)18-8-11-1-2-13(16)6-12(11)9-18/h1-6H,8-9,16H2
InChIKeyKGCHNGWZPIQGJF-UHFFFAOYSA-N
MW236.28 g/mol
LogP2.06
Rot. Bonds1

About 2-(5-amino-1,3-dihydroisoindol-2-yl)pyridine-4-carbonitrile

2-(5-amino-1,3-dihydroisoindol-2-yl)pyridine-4-carbonitrile (PubChem CID 66000521) has the molecular formula C14H12N4 and a molecular weight of 236.28 g/mol. Its IUPAC name is 2-(5-amino-1,3-dihydroisoindol-2-yl)pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-(5-amino-1,3-dihydroisoindol-2-yl)pyridine-4-carbonitrile
PubChem CID66000521
Molecular FormulaC14H12N4
Molecular Weight236.28 g/mol
Exact Mass236.11
IUPAC Name2-(5-amino-1,3-dihydroisoindol-2-yl)pyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2Cc3ccc(N)cc3C2)c1
InChIInChI=1S/C14H12N4/c15-7-10-3-4-17-14(5-10)18-8-11-1-2-13(16)6-12(11)9-18/h1-6H,8-9,16H2
InChIKeyKGCHNGWZPIQGJF-UHFFFAOYSA-N
XLogP2.06
TPSA65.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.28
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-1,3-dihydroisoindol-2-yl)pyridine-4-carbonitrile?
The IUPAC name of 2-(5-amino-1,3-dihydroisoindol-2-yl)pyridine-4-carbonitrile (CID 66000521) is 2-(5-amino-1,3-dihydroisoindol-2-yl)pyridine-4-carbonitrile.
What is the SMILES notation for 2-(5-amino-1,3-dihydroisoindol-2-yl)pyridine-4-carbonitrile?
The canonical SMILES for 2-(5-amino-1,3-dihydroisoindol-2-yl)pyridine-4-carbonitrile is N#Cc1ccnc(N2Cc3ccc(N)cc3C2)c1.
What is the InChIKey of 2-(5-amino-1,3-dihydroisoindol-2-yl)pyridine-4-carbonitrile?
The InChIKey is KGCHNGWZPIQGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4/c15-7-10-3-4-17-14(5-10)18-8-11-1-2-13(16)6-12(11)9-18/h1-6H,8-9,16H2.
What are the key properties of 2-(5-amino-1,3-dihydroisoindol-2-yl)pyridine-4-carbonitrile?
2-(5-amino-1,3-dihydroisoindol-2-yl)pyridine-4-carbonitrile has a molecular weight of 236.28 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-1,3-dihydroisoindol-2-yl)pyridine-4-carbonitrile is sourced from PubChem (CID 66000521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).