1-cyclohepta-1,3,4,6-tetraen-1-ylpyrrolidin-2-one

C11H11NO — CID 143906546

IUPAC1-cyclohepta-1,3,4,6-tetraen-1-ylpyrrolidin-2-one
SMILESO=C1CCCN1C1=CC=C=CC=C1
InChIInChI=1S/C11H11NO/c13-11-8-5-9-12(11)10-6-3-1-2-4-7-10/h1,3-4,6-7H,5,8-9H2
InChIKeyXIHASQSBVGQEMW-UHFFFAOYSA-N
MW173.22 g/mol
LogP1.77
Rot. Bonds1

About 1-cyclohepta-1,3,4,6-tetraen-1-ylpyrrolidin-2-one

1-cyclohepta-1,3,4,6-tetraen-1-ylpyrrolidin-2-one (PubChem CID 143906546) has the molecular formula C11H11NO and a molecular weight of 173.22 g/mol. Its IUPAC name is 1-cyclohepta-1,3,4,6-tetraen-1-ylpyrrolidin-2-one.

Molecular Properties

Compound Name1-cyclohepta-1,3,4,6-tetraen-1-ylpyrrolidin-2-one
PubChem CID143906546
Molecular FormulaC11H11NO
Molecular Weight173.22 g/mol
Exact Mass173.08
IUPAC Name1-cyclohepta-1,3,4,6-tetraen-1-ylpyrrolidin-2-one
SMILESO=C1CCCN1C1=CC=C=CC=C1
InChIInChI=1S/C11H11NO/c13-11-8-5-9-12(11)10-6-3-1-2-4-7-10/h1,3-4,6-7H,5,8-9H2
InChIKeyXIHASQSBVGQEMW-UHFFFAOYSA-N
XLogP1.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.22
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohepta-1,3,4,6-tetraen-1-ylpyrrolidin-2-one?
The IUPAC name of 1-cyclohepta-1,3,4,6-tetraen-1-ylpyrrolidin-2-one (CID 143906546) is 1-cyclohepta-1,3,4,6-tetraen-1-ylpyrrolidin-2-one.
What is the SMILES notation for 1-cyclohepta-1,3,4,6-tetraen-1-ylpyrrolidin-2-one?
The canonical SMILES for 1-cyclohepta-1,3,4,6-tetraen-1-ylpyrrolidin-2-one is O=C1CCCN1C1=CC=C=CC=C1.
What is the InChIKey of 1-cyclohepta-1,3,4,6-tetraen-1-ylpyrrolidin-2-one?
The InChIKey is XIHASQSBVGQEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO/c13-11-8-5-9-12(11)10-6-3-1-2-4-7-10/h1,3-4,6-7H,5,8-9H2.
What are the key properties of 1-cyclohepta-1,3,4,6-tetraen-1-ylpyrrolidin-2-one?
1-cyclohepta-1,3,4,6-tetraen-1-ylpyrrolidin-2-one has a molecular weight of 173.22 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohepta-1,3,4,6-tetraen-1-ylpyrrolidin-2-one is sourced from PubChem (CID 143906546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).