3-(1,3-dihydroisoindol-2-yl)pyridazine-4-carbonitrile

C13H10N4 — CID 80509508

IUPAC3-(1,3-dihydroisoindol-2-yl)pyridazine-4-carbonitrile
SMILESN#Cc1ccnnc1N1Cc2ccccc2C1
InChIInChI=1S/C13H10N4/c14-7-10-5-6-15-16-13(10)17-8-11-3-1-2-4-12(11)9-17/h1-6H,8-9H2
InChIKeyKZTFMNXRYCDMRS-UHFFFAOYSA-N
MW222.25 g/mol
LogP1.87
Rot. Bonds1

About 3-(1,3-dihydroisoindol-2-yl)pyridazine-4-carbonitrile

3-(1,3-dihydroisoindol-2-yl)pyridazine-4-carbonitrile (PubChem CID 80509508) has the molecular formula C13H10N4 and a molecular weight of 222.25 g/mol. Its IUPAC name is 3-(1,3-dihydroisoindol-2-yl)pyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-(1,3-dihydroisoindol-2-yl)pyridazine-4-carbonitrile
PubChem CID80509508
Molecular FormulaC13H10N4
Molecular Weight222.25 g/mol
Exact Mass222.09
IUPAC Name3-(1,3-dihydroisoindol-2-yl)pyridazine-4-carbonitrile
SMILESN#Cc1ccnnc1N1Cc2ccccc2C1
InChIInChI=1S/C13H10N4/c14-7-10-5-6-15-16-13(10)17-8-11-3-1-2-4-12(11)9-17/h1-6H,8-9H2
InChIKeyKZTFMNXRYCDMRS-UHFFFAOYSA-N
XLogP1.87
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dihydroisoindol-2-yl)pyridazine-4-carbonitrile?
The IUPAC name of 3-(1,3-dihydroisoindol-2-yl)pyridazine-4-carbonitrile (CID 80509508) is 3-(1,3-dihydroisoindol-2-yl)pyridazine-4-carbonitrile.
What is the SMILES notation for 3-(1,3-dihydroisoindol-2-yl)pyridazine-4-carbonitrile?
The canonical SMILES for 3-(1,3-dihydroisoindol-2-yl)pyridazine-4-carbonitrile is N#Cc1ccnnc1N1Cc2ccccc2C1.
What is the InChIKey of 3-(1,3-dihydroisoindol-2-yl)pyridazine-4-carbonitrile?
The InChIKey is KZTFMNXRYCDMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4/c14-7-10-5-6-15-16-13(10)17-8-11-3-1-2-4-12(11)9-17/h1-6H,8-9H2.
What are the key properties of 3-(1,3-dihydroisoindol-2-yl)pyridazine-4-carbonitrile?
3-(1,3-dihydroisoindol-2-yl)pyridazine-4-carbonitrile has a molecular weight of 222.25 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dihydroisoindol-2-yl)pyridazine-4-carbonitrile is sourced from PubChem (CID 80509508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).