1-(2,5-dimethylphenyl)-2-pyrrolidin-1-ylethane-1,2-dione

C14H17NO2 — CID 82115815

IUPAC1-(2,5-dimethylphenyl)-2-pyrrolidin-1-ylethane-1,2-dione
SMILESCc1ccc(C)c(C(=O)C(=O)N2CCCC2)c1
InChIInChI=1S/C14H17NO2/c1-10-5-6-11(2)12(9-10)13(16)14(17)15-7-3-4-8-15/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyXOGYXJPEUIVFPO-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.11
Rot. Bonds2

About 1-(2,5-dimethylphenyl)-2-pyrrolidin-1-ylethane-1,2-dione

1-(2,5-dimethylphenyl)-2-pyrrolidin-1-ylethane-1,2-dione (PubChem CID 82115815) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-2-pyrrolidin-1-ylethane-1,2-dione.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-2-pyrrolidin-1-ylethane-1,2-dione
PubChem CID82115815
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name1-(2,5-dimethylphenyl)-2-pyrrolidin-1-ylethane-1,2-dione
SMILESCc1ccc(C)c(C(=O)C(=O)N2CCCC2)c1
InChIInChI=1S/C14H17NO2/c1-10-5-6-11(2)12(9-10)13(16)14(17)15-7-3-4-8-15/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyXOGYXJPEUIVFPO-UHFFFAOYSA-N
XLogP2.11
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione
CID 94101970
1-(3,4-dimethylphenyl)-2-piperidin-1-ylethane-1,2-dione
CID 82118303
(2,4-dimethylphenyl)-pyrrolidin-1-ylmethanone
CID 925317
[2-(2,5-dimethylphenyl)-2-oxoethyl] azepane-1-carbodithioate
CID 134066166
1,4-diazepan-1-yl-(2,5-dimethylphenyl)methanone
CID 18071803
1-(2,5-dimethylphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 82050255
(2,5-dimethylphenyl)-(4-hydroxy-3,3-dimethylpiperidin-1-yl)methanone
CID 115276502
[4-(2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110808553
(2,5-dimethylphenyl)-[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 121053805
[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 2,5-dimethylbenzoate
CID 7699703
azetidin-1-yl-(2-fluoro-5-methylphenyl)methanone
CID 118296976
(2,5-dimethylphenyl)-(1-methylcyclohexyl)methanone
CID 106826512

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-2-pyrrolidin-1-ylethane-1,2-dione?
The IUPAC name of 1-(2,5-dimethylphenyl)-2-pyrrolidin-1-ylethane-1,2-dione (CID 82115815) is 1-(2,5-dimethylphenyl)-2-pyrrolidin-1-ylethane-1,2-dione.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-2-pyrrolidin-1-ylethane-1,2-dione?
The canonical SMILES for 1-(2,5-dimethylphenyl)-2-pyrrolidin-1-ylethane-1,2-dione is Cc1ccc(C)c(C(=O)C(=O)N2CCCC2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-2-pyrrolidin-1-ylethane-1,2-dione?
The InChIKey is XOGYXJPEUIVFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-10-5-6-11(2)12(9-10)13(16)14(17)15-7-3-4-8-15/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of 1-(2,5-dimethylphenyl)-2-pyrrolidin-1-ylethane-1,2-dione?
1-(2,5-dimethylphenyl)-2-pyrrolidin-1-ylethane-1,2-dione has a molecular weight of 231.30 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-2-pyrrolidin-1-ylethane-1,2-dione is sourced from PubChem (CID 82115815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).