ethane;1-propan-2-ylpyrazolidine-3,5-dione

C8H16N2O2 — CID 142378494

IUPACethane;1-propan-2-ylpyrazolidine-3,5-dione
SMILESCC.CC(C)N1NC(=O)CC1=O
InChIInChI=1S/C6H10N2O2.C2H6/c1-4(2)8-6(10)3-5(9)7-8;1-2/h4H,3H2,1-2H3,(H,7,9);1-2H3
InChIKeyCPTVBZDJYCABRA-UHFFFAOYSA-N
MW172.23 g/mol
LogP0.68
Rot. Bonds1

About ethane;1-propan-2-ylpyrazolidine-3,5-dione

ethane;1-propan-2-ylpyrazolidine-3,5-dione (PubChem CID 142378494) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is ethane;1-propan-2-ylpyrazolidine-3,5-dione.

Molecular Properties

Compound Nameethane;1-propan-2-ylpyrazolidine-3,5-dione
PubChem CID142378494
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Nameethane;1-propan-2-ylpyrazolidine-3,5-dione
SMILESCC.CC(C)N1NC(=O)CC1=O
InChIInChI=1S/C6H10N2O2.C2H6/c1-4(2)8-6(10)3-5(9)7-8;1-2/h4H,3H2,1-2H3,(H,7,9);1-2H3
InChIKeyCPTVBZDJYCABRA-UHFFFAOYSA-N
XLogP0.68
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;1-propan-2-ylpyrazolidine-3,5-dione?
The IUPAC name of ethane;1-propan-2-ylpyrazolidine-3,5-dione (CID 142378494) is ethane;1-propan-2-ylpyrazolidine-3,5-dione.
What is the SMILES notation for ethane;1-propan-2-ylpyrazolidine-3,5-dione?
The canonical SMILES for ethane;1-propan-2-ylpyrazolidine-3,5-dione is CC.CC(C)N1NC(=O)CC1=O.
What is the InChIKey of ethane;1-propan-2-ylpyrazolidine-3,5-dione?
The InChIKey is CPTVBZDJYCABRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O2.C2H6/c1-4(2)8-6(10)3-5(9)7-8;1-2/h4H,3H2,1-2H3,(H,7,9);1-2H3.
What are the key properties of ethane;1-propan-2-ylpyrazolidine-3,5-dione?
ethane;1-propan-2-ylpyrazolidine-3,5-dione has a molecular weight of 172.23 g/mol, XLogP of 0.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-propan-2-ylpyrazolidine-3,5-dione is sourced from PubChem (CID 142378494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).