5-[4-[(E)-pent-2-en-2-yl]cyclohepta-1,3,5-trien-1-yl]pyrrolidin-2-one

C16H21NO — CID 142175429

IUPAC5-[4-[(E)-pent-2-en-2-yl]cyclohepta-1,3,5-trien-1-yl]pyrrolidin-2-one
SMILESCC/C=C(\C)C1=CC=C(C2CCC(=O)N2)CC=C1
InChIInChI=1S/C16H21NO/c1-3-5-12(2)13-6-4-7-14(9-8-13)15-10-11-16(18)17-15/h4-6,8-9,15H,3,7,10-11H2,1-2H3,(H,17,18)/b12-5+
InChIKeyZTQRVMIEKGKIJU-LFYBBSHMSA-N
MW243.35 g/mol
LogP3.43
Rot. Bonds3

About 5-[4-[(E)-pent-2-en-2-yl]cyclohepta-1,3,5-trien-1-yl]pyrrolidin-2-one

5-[4-[(E)-pent-2-en-2-yl]cyclohepta-1,3,5-trien-1-yl]pyrrolidin-2-one (PubChem CID 142175429) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 5-[4-[(E)-pent-2-en-2-yl]cyclohepta-1,3,5-trien-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[4-[(E)-pent-2-en-2-yl]cyclohepta-1,3,5-trien-1-yl]pyrrolidin-2-one
PubChem CID142175429
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name5-[4-[(E)-pent-2-en-2-yl]cyclohepta-1,3,5-trien-1-yl]pyrrolidin-2-one
SMILESCC/C=C(\C)C1=CC=C(C2CCC(=O)N2)CC=C1
InChIInChI=1S/C16H21NO/c1-3-5-12(2)13-6-4-7-14(9-8-13)15-10-11-16(18)17-15/h4-6,8-9,15H,3,7,10-11H2,1-2H3,(H,17,18)/b12-5+
InChIKeyZTQRVMIEKGKIJU-LFYBBSHMSA-N
XLogP3.43
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(E)-pent-2-en-2-yl]cyclohepta-1,3,5-trien-1-yl]pyrrolidin-2-one?
The IUPAC name of 5-[4-[(E)-pent-2-en-2-yl]cyclohepta-1,3,5-trien-1-yl]pyrrolidin-2-one (CID 142175429) is 5-[4-[(E)-pent-2-en-2-yl]cyclohepta-1,3,5-trien-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 5-[4-[(E)-pent-2-en-2-yl]cyclohepta-1,3,5-trien-1-yl]pyrrolidin-2-one?
The canonical SMILES for 5-[4-[(E)-pent-2-en-2-yl]cyclohepta-1,3,5-trien-1-yl]pyrrolidin-2-one is CC/C=C(\C)C1=CC=C(C2CCC(=O)N2)CC=C1.
What is the InChIKey of 5-[4-[(E)-pent-2-en-2-yl]cyclohepta-1,3,5-trien-1-yl]pyrrolidin-2-one?
The InChIKey is ZTQRVMIEKGKIJU-LFYBBSHMSA-N. The full InChI is InChI=1S/C16H21NO/c1-3-5-12(2)13-6-4-7-14(9-8-13)15-10-11-16(18)17-15/h4-6,8-9,15H,3,7,10-11H2,1-2H3,(H,17,18)/b12-5+.
What are the key properties of 5-[4-[(E)-pent-2-en-2-yl]cyclohepta-1,3,5-trien-1-yl]pyrrolidin-2-one?
5-[4-[(E)-pent-2-en-2-yl]cyclohepta-1,3,5-trien-1-yl]pyrrolidin-2-one has a molecular weight of 243.35 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(E)-pent-2-en-2-yl]cyclohepta-1,3,5-trien-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 142175429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).