2,3,5-trimethyl-6-[(E)-3-pyrrolidin-3-ylbut-2-enyl]cyclohexa-2,5-diene-1,4-dione

C17H23NO2 — CID 163846995

IUPAC2,3,5-trimethyl-6-[(E)-3-pyrrolidin-3-ylbut-2-enyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(C/C=C(\C)C2CCNC2)=C(C)C1=O
InChIInChI=1S/C17H23NO2/c1-10(14-7-8-18-9-14)5-6-15-13(4)16(19)11(2)12(3)17(15)20/h5,14,18H,6-9H2,1-4H3/b10-5+
InChIKeyORBCKKUOIZULEP-BJMVGYQFSA-N
MW273.38 g/mol
LogP2.74
Rot. Bonds3

About 2,3,5-trimethyl-6-[(E)-3-pyrrolidin-3-ylbut-2-enyl]cyclohexa-2,5-diene-1,4-dione

2,3,5-trimethyl-6-[(E)-3-pyrrolidin-3-ylbut-2-enyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 163846995) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 2,3,5-trimethyl-6-[(E)-3-pyrrolidin-3-ylbut-2-enyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3,5-trimethyl-6-[(E)-3-pyrrolidin-3-ylbut-2-enyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID163846995
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name2,3,5-trimethyl-6-[(E)-3-pyrrolidin-3-ylbut-2-enyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(C/C=C(\C)C2CCNC2)=C(C)C1=O
InChIInChI=1S/C17H23NO2/c1-10(14-7-8-18-9-14)5-6-15-13(4)16(19)11(2)12(3)17(15)20/h5,14,18H,6-9H2,1-4H3/b10-5+
InChIKeyORBCKKUOIZULEP-BJMVGYQFSA-N
XLogP2.74
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethyl-6-[(E)-3-pyrrolidin-3-ylbut-2-enyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3,5-trimethyl-6-[(E)-3-pyrrolidin-3-ylbut-2-enyl]cyclohexa-2,5-diene-1,4-dione (CID 163846995) is 2,3,5-trimethyl-6-[(E)-3-pyrrolidin-3-ylbut-2-enyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3,5-trimethyl-6-[(E)-3-pyrrolidin-3-ylbut-2-enyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3,5-trimethyl-6-[(E)-3-pyrrolidin-3-ylbut-2-enyl]cyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(C/C=C(\C)C2CCNC2)=C(C)C1=O.
What is the InChIKey of 2,3,5-trimethyl-6-[(E)-3-pyrrolidin-3-ylbut-2-enyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is ORBCKKUOIZULEP-BJMVGYQFSA-N. The full InChI is InChI=1S/C17H23NO2/c1-10(14-7-8-18-9-14)5-6-15-13(4)16(19)11(2)12(3)17(15)20/h5,14,18H,6-9H2,1-4H3/b10-5+.
What are the key properties of 2,3,5-trimethyl-6-[(E)-3-pyrrolidin-3-ylbut-2-enyl]cyclohexa-2,5-diene-1,4-dione?
2,3,5-trimethyl-6-[(E)-3-pyrrolidin-3-ylbut-2-enyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 273.38 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-6-[(E)-3-pyrrolidin-3-ylbut-2-enyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 163846995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).