4,5-dipyrrolidin-1-ylcyclohexa-3,5-diene-1,2-dione

C14H18N2O2 — CID 14974916

IUPAC4,5-dipyrrolidin-1-ylcyclohexa-3,5-diene-1,2-dione
SMILESO=C1C=C(N2CCCC2)C(N2CCCC2)=CC1=O
InChIInChI=1S/C14H18N2O2/c17-13-9-11(15-5-1-2-6-15)12(10-14(13)18)16-7-3-4-8-16/h9-10H,1-8H2
InChIKeyUHHHWVGYYDXSNF-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.10
Rot. Bonds2

About 4,5-dipyrrolidin-1-ylcyclohexa-3,5-diene-1,2-dione

4,5-dipyrrolidin-1-ylcyclohexa-3,5-diene-1,2-dione (PubChem CID 14974916) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 4,5-dipyrrolidin-1-ylcyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name4,5-dipyrrolidin-1-ylcyclohexa-3,5-diene-1,2-dione
PubChem CID14974916
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name4,5-dipyrrolidin-1-ylcyclohexa-3,5-diene-1,2-dione
SMILESO=C1C=C(N2CCCC2)C(N2CCCC2)=CC1=O
InChIInChI=1S/C14H18N2O2/c17-13-9-11(15-5-1-2-6-15)12(10-14(13)18)16-7-3-4-8-16/h9-10H,1-8H2
InChIKeyUHHHWVGYYDXSNF-UHFFFAOYSA-N
XLogP1.10
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4,5-dipyrrolidin-1-ylcyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 4,5-dipyrrolidin-1-ylcyclohexa-3,5-diene-1,2-dione (CID 14974916) is 4,5-dipyrrolidin-1-ylcyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 4,5-dipyrrolidin-1-ylcyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 4,5-dipyrrolidin-1-ylcyclohexa-3,5-diene-1,2-dione is O=C1C=C(N2CCCC2)C(N2CCCC2)=CC1=O.
What is the InChIKey of 4,5-dipyrrolidin-1-ylcyclohexa-3,5-diene-1,2-dione?
The InChIKey is UHHHWVGYYDXSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c17-13-9-11(15-5-1-2-6-15)12(10-14(13)18)16-7-3-4-8-16/h9-10H,1-8H2.
What are the key properties of 4,5-dipyrrolidin-1-ylcyclohexa-3,5-diene-1,2-dione?
4,5-dipyrrolidin-1-ylcyclohexa-3,5-diene-1,2-dione has a molecular weight of 246.31 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dipyrrolidin-1-ylcyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 14974916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).