1-hexylpyrazolidine-3,5-dione

C9H16N2O2 — CID 131886100

IUPAC1-hexylpyrazolidine-3,5-dione
SMILESCCCCCCN1NC(=O)CC1=O
InChIInChI=1S/C9H16N2O2/c1-2-3-4-5-6-11-9(13)7-8(12)10-11/h2-7H2,1H3,(H,10,12)
InChIKeyBWIMCPDXMDDAMP-UHFFFAOYSA-N
MW184.24 g/mol
LogP0.83
Rot. Bonds5

About 1-hexylpyrazolidine-3,5-dione

1-hexylpyrazolidine-3,5-dione (PubChem CID 131886100) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 1-hexylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name1-hexylpyrazolidine-3,5-dione
PubChem CID131886100
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name1-hexylpyrazolidine-3,5-dione
SMILESCCCCCCN1NC(=O)CC1=O
InChIInChI=1S/C9H16N2O2/c1-2-3-4-5-6-11-9(13)7-8(12)10-11/h2-7H2,1H3,(H,10,12)
InChIKeyBWIMCPDXMDDAMP-UHFFFAOYSA-N
XLogP0.83
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.83
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hexylpyrazolidine-3,5-dione?
The IUPAC name of 1-hexylpyrazolidine-3,5-dione (CID 131886100) is 1-hexylpyrazolidine-3,5-dione.
What is the SMILES notation for 1-hexylpyrazolidine-3,5-dione?
The canonical SMILES for 1-hexylpyrazolidine-3,5-dione is CCCCCCN1NC(=O)CC1=O.
What is the InChIKey of 1-hexylpyrazolidine-3,5-dione?
The InChIKey is BWIMCPDXMDDAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-2-3-4-5-6-11-9(13)7-8(12)10-11/h2-7H2,1H3,(H,10,12).
What are the key properties of 1-hexylpyrazolidine-3,5-dione?
1-hexylpyrazolidine-3,5-dione has a molecular weight of 184.24 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexylpyrazolidine-3,5-dione is sourced from PubChem (CID 131886100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).