(4aS,7aR)-4-phenyl-2,4a,5,6,7,7a-hexahydrocyclopenta[d]pyridazin-1-one

C13H14N2O — CID 66966167

IUPAC(4aS,7aR)-4-phenyl-2,4a,5,6,7,7a-hexahydrocyclopenta[d]pyridazin-1-one
SMILESO=C1NN=C(c2ccccc2)[C@H]2CCC[C@@H]12
InChIInChI=1S/C13H14N2O/c16-13-11-8-4-7-10(11)12(14-15-13)9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8H2,(H,15,16)/t10-,11+/m0/s1
InChIKeyDZUXOSYNWJNJIX-WDEREUQCSA-N
MW214.27 g/mol
LogP1.94
Rot. Bonds1

About (4aS,7aR)-4-phenyl-2,4a,5,6,7,7a-hexahydrocyclopenta[d]pyridazin-1-one

(4aS,7aR)-4-phenyl-2,4a,5,6,7,7a-hexahydrocyclopenta[d]pyridazin-1-one (PubChem CID 66966167) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is (4aS,7aR)-4-phenyl-2,4a,5,6,7,7a-hexahydrocyclopenta[d]pyridazin-1-one.

Molecular Properties

Compound Name(4aS,7aR)-4-phenyl-2,4a,5,6,7,7a-hexahydrocyclopenta[d]pyridazin-1-one
PubChem CID66966167
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name(4aS,7aR)-4-phenyl-2,4a,5,6,7,7a-hexahydrocyclopenta[d]pyridazin-1-one
SMILESO=C1NN=C(c2ccccc2)[C@H]2CCC[C@@H]12
InChIInChI=1S/C13H14N2O/c16-13-11-8-4-7-10(11)12(14-15-13)9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8H2,(H,15,16)/t10-,11+/m0/s1
InChIKeyDZUXOSYNWJNJIX-WDEREUQCSA-N
XLogP1.94
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-4-phenyl-2,4a,5,6,7,7a-hexahydrocyclopenta[d]pyridazin-1-one?
The IUPAC name of (4aS,7aR)-4-phenyl-2,4a,5,6,7,7a-hexahydrocyclopenta[d]pyridazin-1-one (CID 66966167) is (4aS,7aR)-4-phenyl-2,4a,5,6,7,7a-hexahydrocyclopenta[d]pyridazin-1-one.
What is the SMILES notation for (4aS,7aR)-4-phenyl-2,4a,5,6,7,7a-hexahydrocyclopenta[d]pyridazin-1-one?
The canonical SMILES for (4aS,7aR)-4-phenyl-2,4a,5,6,7,7a-hexahydrocyclopenta[d]pyridazin-1-one is O=C1NN=C(c2ccccc2)[C@H]2CCC[C@@H]12.
What is the InChIKey of (4aS,7aR)-4-phenyl-2,4a,5,6,7,7a-hexahydrocyclopenta[d]pyridazin-1-one?
The InChIKey is DZUXOSYNWJNJIX-WDEREUQCSA-N. The full InChI is InChI=1S/C13H14N2O/c16-13-11-8-4-7-10(11)12(14-15-13)9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8H2,(H,15,16)/t10-,11+/m0/s1.
What are the key properties of (4aS,7aR)-4-phenyl-2,4a,5,6,7,7a-hexahydrocyclopenta[d]pyridazin-1-one?
(4aS,7aR)-4-phenyl-2,4a,5,6,7,7a-hexahydrocyclopenta[d]pyridazin-1-one has a molecular weight of 214.27 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-4-phenyl-2,4a,5,6,7,7a-hexahydrocyclopenta[d]pyridazin-1-one is sourced from PubChem (CID 66966167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).