1-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]pyrrolidin-2-one

C12H18N2O2 — CID 86049040

IUPAC1-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]pyrrolidin-2-one
SMILESCC1(C)CC(=O)C=C(NN2CCCC2=O)C1
InChIInChI=1S/C12H18N2O2/c1-12(2)7-9(6-10(15)8-12)13-14-5-3-4-11(14)16/h6,13H,3-5,7-8H2,1-2H3
InChIKeyPZPPNKURTMQGPU-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.39
Rot. Bonds2

About 1-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]pyrrolidin-2-one

1-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]pyrrolidin-2-one (PubChem CID 86049040) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 1-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]pyrrolidin-2-one
PubChem CID86049040
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name1-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]pyrrolidin-2-one
SMILESCC1(C)CC(=O)C=C(NN2CCCC2=O)C1
InChIInChI=1S/C12H18N2O2/c1-12(2)7-9(6-10(15)8-12)13-14-5-3-4-11(14)16/h6,13H,3-5,7-8H2,1-2H3
InChIKeyPZPPNKURTMQGPU-UHFFFAOYSA-N
XLogP1.39
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(5,5-Dimethyl-3-oxo-cyclohex-1-enylamino)-propyl]-pyrrolidin-2-one
CID 654050
tert-butyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-N-propylcarbamate
CID 46900496
tert-butyl N-cyclopentyl-N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamate
CID 46900497
5,5-Dimethyl-3-(pyrrolidin-1-ylamino)cyclohex-2-en-1-one
CID 86049039
1-[(5,5-Dimethyl-3-oxocyclohexen-1-yl)amino]piperidin-2-one
CID 86049041
1-[(5,5-Dimethyl-3-oxocyclohexen-1-yl)amino]azepan-2-one
CID 102586887

Frequently Asked Questions

What is the IUPAC name of 1-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]pyrrolidin-2-one?
The IUPAC name of 1-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]pyrrolidin-2-one (CID 86049040) is 1-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]pyrrolidin-2-one.
What is the SMILES notation for 1-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]pyrrolidin-2-one?
The canonical SMILES for 1-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]pyrrolidin-2-one is CC1(C)CC(=O)C=C(NN2CCCC2=O)C1.
What is the InChIKey of 1-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]pyrrolidin-2-one?
The InChIKey is PZPPNKURTMQGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-12(2)7-9(6-10(15)8-12)13-14-5-3-4-11(14)16/h6,13H,3-5,7-8H2,1-2H3.
What are the key properties of 1-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]pyrrolidin-2-one?
1-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]pyrrolidin-2-one has a molecular weight of 222.29 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]pyrrolidin-2-one is sourced from PubChem (CID 86049040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).