4-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyridazine

C13H14N2 — CID 123991921

IUPAC4-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyridazine
SMILESC1=NN=C(c2ccccc2)C2CCCC12
InChIInChI=1S/C13H14N2/c1-2-5-10(6-3-1)13-12-8-4-7-11(12)9-14-15-13/h1-3,5-6,9,11-12H,4,7-8H2
InChIKeyLBSVRCXKONJIHJ-UHFFFAOYSA-N
MW198.27 g/mol
LogP2.89
Rot. Bonds1

About 4-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyridazine

4-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyridazine (PubChem CID 123991921) has the molecular formula C13H14N2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 4-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyridazine.

Molecular Properties

Compound Name4-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyridazine
PubChem CID123991921
Molecular FormulaC13H14N2
Molecular Weight198.27 g/mol
Exact Mass198.12
IUPAC Name4-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyridazine
SMILESC1=NN=C(c2ccccc2)C2CCCC12
InChIInChI=1S/C13H14N2/c1-2-5-10(6-3-1)13-12-8-4-7-11(12)9-14-15-13/h1-3,5-6,9,11-12H,4,7-8H2
InChIKeyLBSVRCXKONJIHJ-UHFFFAOYSA-N
XLogP2.89
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyridazine?
The IUPAC name of 4-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyridazine (CID 123991921) is 4-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyridazine.
What is the SMILES notation for 4-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyridazine?
The canonical SMILES for 4-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyridazine is C1=NN=C(c2ccccc2)C2CCCC12.
What is the InChIKey of 4-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyridazine?
The InChIKey is LBSVRCXKONJIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2/c1-2-5-10(6-3-1)13-12-8-4-7-11(12)9-14-15-13/h1-3,5-6,9,11-12H,4,7-8H2.
What are the key properties of 4-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyridazine?
4-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyridazine has a molecular weight of 198.27 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyridazine is sourced from PubChem (CID 123991921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).