2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethylazanium

C16H22NO2+ — CID 140707308

IUPAC2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethylazanium
SMILESCc1cc(C)c(C2C(=O)CC(CC[NH3+])C2=O)c(C)c1
InChIInChI=1S/C16H21NO2/c1-9-6-10(2)14(11(3)7-9)15-13(18)8-12(4-5-17)16(15)19/h6-7,12,15H,4-5,8,17H2,1-3H3/p+1
InChIKeyZKGBJAKMIMPTCP-UHFFFAOYSA-O
MW260.36 g/mol
LogP1.49
Rot. Bonds3

About 2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethylazanium

2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethylazanium (PubChem CID 140707308) has the molecular formula C16H22NO2+ and a molecular weight of 260.36 g/mol. Its IUPAC name is 2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethylazanium.

Molecular Properties

Compound Name2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethylazanium
PubChem CID140707308
Molecular FormulaC16H22NO2+
Molecular Weight260.36 g/mol
Exact Mass260.16
IUPAC Name2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethylazanium
SMILESCc1cc(C)c(C2C(=O)CC(CC[NH3+])C2=O)c(C)c1
InChIInChI=1S/C16H21NO2/c1-9-6-10(2)14(11(3)7-9)15-13(18)8-12(4-5-17)16(15)19/h6-7,12,15H,4-5,8,17H2,1-3H3/p+1
InChIKeyZKGBJAKMIMPTCP-UHFFFAOYSA-O
XLogP1.49
TPSA61.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-but-2-ynyl-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 121322571
4-[(4-methyl-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 66683898
4-(pyridin-4-ylmethyl)-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 66684084
4-[(5-methylfuran-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 66683885
4-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 58481494
N-tert-butyl-2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]acetamide
CID 130362650
4-[(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 89062412
N-[2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]-1-methylpyrrole-2-carboxamide
CID 118967929
N-[2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]-5,5-dimethyl-4H-1,2-oxazole-3-carboxamide
CID 130362921
4-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 58481515
4-[[1-(cyclopentanecarbonyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 58481619
4-[[4-(1-hydroxyethyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 66683515

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethylazanium?
The IUPAC name of 2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethylazanium (CID 140707308) is 2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethylazanium.
What is the SMILES notation for 2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethylazanium?
The canonical SMILES for 2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethylazanium is Cc1cc(C)c(C2C(=O)CC(CC[NH3+])C2=O)c(C)c1.
What is the InChIKey of 2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethylazanium?
The InChIKey is ZKGBJAKMIMPTCP-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21NO2/c1-9-6-10(2)14(11(3)7-9)15-13(18)8-12(4-5-17)16(15)19/h6-7,12,15H,4-5,8,17H2,1-3H3/p+1.
What are the key properties of 2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethylazanium?
2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethylazanium has a molecular weight of 260.36 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethylazanium is sourced from PubChem (CID 140707308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).