(4aS,7aS)-7a-butyl-2-methyl-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyridazin-3-one

C12H22N2O — CID 102029853

IUPAC(4aS,7aS)-7a-butyl-2-methyl-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyridazin-3-one
SMILESCCCC[C@]12CCC[C@H]1CC(=O)N(C)N2
InChIInChI=1S/C12H22N2O/c1-3-4-7-12-8-5-6-10(12)9-11(15)14(2)13-12/h10,13H,3-9H2,1-2H3/t10-,12-/m0/s1
InChIKeyREPGBVNHMYTVOD-JQWIXIFHSA-N
MW210.32 g/mol
LogP2.08
Rot. Bonds3

About (4aS,7aS)-7a-butyl-2-methyl-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyridazin-3-one

(4aS,7aS)-7a-butyl-2-methyl-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyridazin-3-one (PubChem CID 102029853) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is (4aS,7aS)-7a-butyl-2-methyl-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name(4aS,7aS)-7a-butyl-2-methyl-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyridazin-3-one
PubChem CID102029853
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name(4aS,7aS)-7a-butyl-2-methyl-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyridazin-3-one
SMILESCCCC[C@]12CCC[C@H]1CC(=O)N(C)N2
InChIInChI=1S/C12H22N2O/c1-3-4-7-12-8-5-6-10(12)9-11(15)14(2)13-12/h10,13H,3-9H2,1-2H3/t10-,12-/m0/s1
InChIKeyREPGBVNHMYTVOD-JQWIXIFHSA-N
XLogP2.08
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aS,7aS)-7a-butyl-2-methyl-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyridazin-3-one with MolForge

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Related Compounds

1,2-dibutyl-1-cyclopentylcyclopentane
CID 174805114
1-methyl-4-nonylazetidin-2-one
CID 70542920
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CID 61293566
(5S)-9-acetyl-1-pentyl-9-azabicyclo[3.3.1]nonan-3-one
CID 135039954
1-butyl-1-cycloheptylcycloheptane
CID 140610618
(4R,7R)-2-butyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 24991507
3-butyl-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 13436719
5-cyclopentyl-6-octyl-4,6-diazaspiro[2.4]heptan-7-one
CID 83270056
2-cyclopentyl-2-propylpyrrolidine
CID 66466252
4-butyl-4-methylazetidin-2-one
CID 100957433
2-amino-2-butyl-1,3-diazaspiro[4.4]nonan-4-one
CID 175850745
(3aR,4R,7S,7aS)-2-decyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 11023214

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-7a-butyl-2-methyl-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyridazin-3-one?
The IUPAC name of (4aS,7aS)-7a-butyl-2-methyl-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyridazin-3-one (CID 102029853) is (4aS,7aS)-7a-butyl-2-methyl-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyridazin-3-one.
What is the SMILES notation for (4aS,7aS)-7a-butyl-2-methyl-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyridazin-3-one?
The canonical SMILES for (4aS,7aS)-7a-butyl-2-methyl-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyridazin-3-one is CCCC[C@]12CCC[C@H]1CC(=O)N(C)N2.
What is the InChIKey of (4aS,7aS)-7a-butyl-2-methyl-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyridazin-3-one?
The InChIKey is REPGBVNHMYTVOD-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H22N2O/c1-3-4-7-12-8-5-6-10(12)9-11(15)14(2)13-12/h10,13H,3-9H2,1-2H3/t10-,12-/m0/s1.
What are the key properties of (4aS,7aS)-7a-butyl-2-methyl-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyridazin-3-one?
(4aS,7aS)-7a-butyl-2-methyl-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 210.32 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-7a-butyl-2-methyl-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 102029853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).