3-oxo-2,4,4a,5-tetrahydroindeno[1,2-c]pyridazine-7-carbonitrile

C12H9N3O — CID 3052618

IUPAC3-oxo-2,4,4a,5-tetrahydroindeno[1,2-c]pyridazine-7-carbonitrile
SMILESN#Cc1ccc2c(c1)CC1CC(=O)NN=C21
InChIInChI=1S/C12H9N3O/c13-6-7-1-2-10-8(3-7)4-9-5-11(16)14-15-12(9)10/h1-3,9H,4-5H2,(H,14,16)
InChIKeyCNTUYZBHRIWIQJ-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.95
Rot. Bonds

About 3-oxo-2,4,4a,5-tetrahydroindeno[1,2-c]pyridazine-7-carbonitrile

3-oxo-2,4,4a,5-tetrahydroindeno[1,2-c]pyridazine-7-carbonitrile (PubChem CID 3052618) has the molecular formula C12H9N3O and a molecular weight of 211.22 g/mol. Its IUPAC name is 3-oxo-2,4,4a,5-tetrahydroindeno[1,2-c]pyridazine-7-carbonitrile.

Molecular Properties

Compound Name3-oxo-2,4,4a,5-tetrahydroindeno[1,2-c]pyridazine-7-carbonitrile
PubChem CID3052618
Molecular FormulaC12H9N3O
Molecular Weight211.22 g/mol
Exact Mass211.07
IUPAC Name3-oxo-2,4,4a,5-tetrahydroindeno[1,2-c]pyridazine-7-carbonitrile
SMILESN#Cc1ccc2c(c1)CC1CC(=O)NN=C21
InChIInChI=1S/C12H9N3O/c13-6-7-1-2-10-8(3-7)4-9-5-11(16)14-15-12(9)10/h1-3,9H,4-5H2,(H,14,16)
InChIKeyCNTUYZBHRIWIQJ-UHFFFAOYSA-N
XLogP0.95
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2,4,4a,5-tetrahydroindeno[1,2-c]pyridazine-7-carbonitrile?
The IUPAC name of 3-oxo-2,4,4a,5-tetrahydroindeno[1,2-c]pyridazine-7-carbonitrile (CID 3052618) is 3-oxo-2,4,4a,5-tetrahydroindeno[1,2-c]pyridazine-7-carbonitrile.
What is the SMILES notation for 3-oxo-2,4,4a,5-tetrahydroindeno[1,2-c]pyridazine-7-carbonitrile?
The canonical SMILES for 3-oxo-2,4,4a,5-tetrahydroindeno[1,2-c]pyridazine-7-carbonitrile is N#Cc1ccc2c(c1)CC1CC(=O)NN=C21.
What is the InChIKey of 3-oxo-2,4,4a,5-tetrahydroindeno[1,2-c]pyridazine-7-carbonitrile?
The InChIKey is CNTUYZBHRIWIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O/c13-6-7-1-2-10-8(3-7)4-9-5-11(16)14-15-12(9)10/h1-3,9H,4-5H2,(H,14,16).
What are the key properties of 3-oxo-2,4,4a,5-tetrahydroindeno[1,2-c]pyridazine-7-carbonitrile?
3-oxo-2,4,4a,5-tetrahydroindeno[1,2-c]pyridazine-7-carbonitrile has a molecular weight of 211.22 g/mol, XLogP of 0.95, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2,4,4a,5-tetrahydroindeno[1,2-c]pyridazine-7-carbonitrile is sourced from PubChem (CID 3052618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).