2,3,5-trichloro-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione

C10H8Cl3NO2 — CID 14977205

IUPAC2,3,5-trichloro-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione
SMILESO=C1C(Cl)=C(Cl)C(=O)C(N2CCCC2)=C1Cl
InChIInChI=1S/C10H8Cl3NO2/c11-5-6(12)10(16)8(7(13)9(5)15)14-3-1-2-4-14/h1-4H2
InChIKeyLVSVQSUPPVKRGA-UHFFFAOYSA-N
MW280.54 g/mol
LogP2.37
Rot. Bonds1

About 2,3,5-trichloro-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione

2,3,5-trichloro-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione (PubChem CID 14977205) has the molecular formula C10H8Cl3NO2 and a molecular weight of 280.54 g/mol. Its IUPAC name is 2,3,5-trichloro-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3,5-trichloro-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione
PubChem CID14977205
Molecular FormulaC10H8Cl3NO2
Molecular Weight280.54 g/mol
Exact Mass278.96
IUPAC Name2,3,5-trichloro-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione
SMILESO=C1C(Cl)=C(Cl)C(=O)C(N2CCCC2)=C1Cl
InChIInChI=1S/C10H8Cl3NO2/c11-5-6(12)10(16)8(7(13)9(5)15)14-3-1-2-4-14/h1-4H2
InChIKeyLVSVQSUPPVKRGA-UHFFFAOYSA-N
XLogP2.37
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.54
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trichloro-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3,5-trichloro-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione (CID 14977205) is 2,3,5-trichloro-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3,5-trichloro-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3,5-trichloro-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione is O=C1C(Cl)=C(Cl)C(=O)C(N2CCCC2)=C1Cl.
What is the InChIKey of 2,3,5-trichloro-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is LVSVQSUPPVKRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl3NO2/c11-5-6(12)10(16)8(7(13)9(5)15)14-3-1-2-4-14/h1-4H2.
What are the key properties of 2,3,5-trichloro-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione?
2,3,5-trichloro-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 280.54 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trichloro-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 14977205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).