3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)pyridazine-4-carbonitrile

C14H12N4 — CID 80509990

IUPAC3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)pyridazine-4-carbonitrile
SMILESN#Cc1ccnnc1NCC1Cc2ccccc21
InChIInChI=1S/C14H12N4/c15-8-11-5-6-17-18-14(11)16-9-12-7-10-3-1-2-4-13(10)12/h1-6,12H,7,9H2,(H,16,18)
InChIKeyDCSZTKWKWJHQLB-UHFFFAOYSA-N
MW236.28 g/mol
LogP2.10
Rot. Bonds3

About 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)pyridazine-4-carbonitrile

3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)pyridazine-4-carbonitrile (PubChem CID 80509990) has the molecular formula C14H12N4 and a molecular weight of 236.28 g/mol. Its IUPAC name is 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)pyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)pyridazine-4-carbonitrile
PubChem CID80509990
Molecular FormulaC14H12N4
Molecular Weight236.28 g/mol
Exact Mass236.11
IUPAC Name3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)pyridazine-4-carbonitrile
SMILESN#Cc1ccnnc1NCC1Cc2ccccc21
InChIInChI=1S/C14H12N4/c15-8-11-5-6-17-18-14(11)16-9-12-7-10-3-1-2-4-13(10)12/h1-6,12H,7,9H2,(H,16,18)
InChIKeyDCSZTKWKWJHQLB-UHFFFAOYSA-N
XLogP2.10
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.28
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)pyridazine-4-carbonitrile?
The IUPAC name of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)pyridazine-4-carbonitrile (CID 80509990) is 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)pyridazine-4-carbonitrile.
What is the SMILES notation for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)pyridazine-4-carbonitrile?
The canonical SMILES for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)pyridazine-4-carbonitrile is N#Cc1ccnnc1NCC1Cc2ccccc21.
What is the InChIKey of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)pyridazine-4-carbonitrile?
The InChIKey is DCSZTKWKWJHQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4/c15-8-11-5-6-17-18-14(11)16-9-12-7-10-3-1-2-4-13(10)12/h1-6,12H,7,9H2,(H,16,18).
What are the key properties of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)pyridazine-4-carbonitrile?
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)pyridazine-4-carbonitrile has a molecular weight of 236.28 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)pyridazine-4-carbonitrile is sourced from PubChem (CID 80509990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).