3-pyrrolidin-1-ylcyclohexa-3,5-diene-1,2-dione

C10H11NO2 — CID 54116295

IUPAC3-pyrrolidin-1-ylcyclohexa-3,5-diene-1,2-dione
SMILESO=C1C=CC=C(N2CCCC2)C1=O
InChIInChI=1S/C10H11NO2/c12-9-5-3-4-8(10(9)13)11-6-1-2-7-11/h3-5H,1-2,6-7H2
InChIKeyNKORIEGHEXTEDC-UHFFFAOYSA-N
MW177.20 g/mol
LogP0.67
Rot. Bonds1

About 3-pyrrolidin-1-ylcyclohexa-3,5-diene-1,2-dione

3-pyrrolidin-1-ylcyclohexa-3,5-diene-1,2-dione (PubChem CID 54116295) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 3-pyrrolidin-1-ylcyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name3-pyrrolidin-1-ylcyclohexa-3,5-diene-1,2-dione
PubChem CID54116295
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name3-pyrrolidin-1-ylcyclohexa-3,5-diene-1,2-dione
SMILESO=C1C=CC=C(N2CCCC2)C1=O
InChIInChI=1S/C10H11NO2/c12-9-5-3-4-8(10(9)13)11-6-1-2-7-11/h3-5H,1-2,6-7H2
InChIKeyNKORIEGHEXTEDC-UHFFFAOYSA-N
XLogP0.67
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-ylcyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 3-pyrrolidin-1-ylcyclohexa-3,5-diene-1,2-dione (CID 54116295) is 3-pyrrolidin-1-ylcyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 3-pyrrolidin-1-ylcyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 3-pyrrolidin-1-ylcyclohexa-3,5-diene-1,2-dione is O=C1C=CC=C(N2CCCC2)C1=O.
What is the InChIKey of 3-pyrrolidin-1-ylcyclohexa-3,5-diene-1,2-dione?
The InChIKey is NKORIEGHEXTEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c12-9-5-3-4-8(10(9)13)11-6-1-2-7-11/h3-5H,1-2,6-7H2.
What are the key properties of 3-pyrrolidin-1-ylcyclohexa-3,5-diene-1,2-dione?
3-pyrrolidin-1-ylcyclohexa-3,5-diene-1,2-dione has a molecular weight of 177.20 g/mol, XLogP of 0.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-ylcyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 54116295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).