4-pentyl-2,4a,5,6,7,7a-hexahydrocyclopenta[d]pyridazin-1-one

C12H20N2O — CID 70361402

IUPAC4-pentyl-2,4a,5,6,7,7a-hexahydrocyclopenta[d]pyridazin-1-one
SMILESCCCCCC1=NNC(=O)C2CCCC12
InChIInChI=1S/C12H20N2O/c1-2-3-4-8-11-9-6-5-7-10(9)12(15)14-13-11/h9-10H,2-8H2,1H3,(H,14,15)
InChIKeyOIJXIGWKQCJQKV-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.47
Rot. Bonds4

About 4-pentyl-2,4a,5,6,7,7a-hexahydrocyclopenta[d]pyridazin-1-one

4-pentyl-2,4a,5,6,7,7a-hexahydrocyclopenta[d]pyridazin-1-one (PubChem CID 70361402) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 4-pentyl-2,4a,5,6,7,7a-hexahydrocyclopenta[d]pyridazin-1-one.

Molecular Properties

Compound Name4-pentyl-2,4a,5,6,7,7a-hexahydrocyclopenta[d]pyridazin-1-one
PubChem CID70361402
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name4-pentyl-2,4a,5,6,7,7a-hexahydrocyclopenta[d]pyridazin-1-one
SMILESCCCCCC1=NNC(=O)C2CCCC12
InChIInChI=1S/C12H20N2O/c1-2-3-4-8-11-9-6-5-7-10(9)12(15)14-13-11/h9-10H,2-8H2,1H3,(H,14,15)
InChIKeyOIJXIGWKQCJQKV-UHFFFAOYSA-N
XLogP2.47
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-pentyl-2,4a,5,6,7,7a-hexahydrocyclopenta[d]pyridazin-1-one?
The IUPAC name of 4-pentyl-2,4a,5,6,7,7a-hexahydrocyclopenta[d]pyridazin-1-one (CID 70361402) is 4-pentyl-2,4a,5,6,7,7a-hexahydrocyclopenta[d]pyridazin-1-one.
What is the SMILES notation for 4-pentyl-2,4a,5,6,7,7a-hexahydrocyclopenta[d]pyridazin-1-one?
The canonical SMILES for 4-pentyl-2,4a,5,6,7,7a-hexahydrocyclopenta[d]pyridazin-1-one is CCCCCC1=NNC(=O)C2CCCC12.
What is the InChIKey of 4-pentyl-2,4a,5,6,7,7a-hexahydrocyclopenta[d]pyridazin-1-one?
The InChIKey is OIJXIGWKQCJQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-2-3-4-8-11-9-6-5-7-10(9)12(15)14-13-11/h9-10H,2-8H2,1H3,(H,14,15).
What are the key properties of 4-pentyl-2,4a,5,6,7,7a-hexahydrocyclopenta[d]pyridazin-1-one?
4-pentyl-2,4a,5,6,7,7a-hexahydrocyclopenta[d]pyridazin-1-one has a molecular weight of 208.30 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyl-2,4a,5,6,7,7a-hexahydrocyclopenta[d]pyridazin-1-one is sourced from PubChem (CID 70361402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).