5-methylidene-1-[(4-pent-4-ynoylcyclohexyl)methyl]pyrrol-2-one

C17H21NO2 — CID 58544789

IUPAC5-methylidene-1-[(4-pent-4-ynoylcyclohexyl)methyl]pyrrol-2-one
SMILESC#CCCC(=O)C1CCC(CN2C(=C)C=CC2=O)CC1
InChIInChI=1S/C17H21NO2/c1-3-4-5-16(19)15-9-7-14(8-10-15)12-18-13(2)6-11-17(18)20/h1,6,11,14-15H,2,4-5,7-10,12H2
InChIKeyZCVGDOGDXSIIEW-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.69
Rot. Bonds5

About 5-methylidene-1-[(4-pent-4-ynoylcyclohexyl)methyl]pyrrol-2-one

5-methylidene-1-[(4-pent-4-ynoylcyclohexyl)methyl]pyrrol-2-one (PubChem CID 58544789) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 5-methylidene-1-[(4-pent-4-ynoylcyclohexyl)methyl]pyrrol-2-one.

Molecular Properties

Compound Name5-methylidene-1-[(4-pent-4-ynoylcyclohexyl)methyl]pyrrol-2-one
PubChem CID58544789
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name5-methylidene-1-[(4-pent-4-ynoylcyclohexyl)methyl]pyrrol-2-one
SMILESC#CCCC(=O)C1CCC(CN2C(=C)C=CC2=O)CC1
InChIInChI=1S/C17H21NO2/c1-3-4-5-16(19)15-9-7-14(8-10-15)12-18-13(2)6-11-17(18)20/h1,6,11,14-15H,2,4-5,7-10,12H2
InChIKeyZCVGDOGDXSIIEW-UHFFFAOYSA-N
XLogP2.69
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methylidene-1-[(4-pent-4-ynoylcyclohexyl)methyl]pyrrol-2-one?
The IUPAC name of 5-methylidene-1-[(4-pent-4-ynoylcyclohexyl)methyl]pyrrol-2-one (CID 58544789) is 5-methylidene-1-[(4-pent-4-ynoylcyclohexyl)methyl]pyrrol-2-one.
What is the SMILES notation for 5-methylidene-1-[(4-pent-4-ynoylcyclohexyl)methyl]pyrrol-2-one?
The canonical SMILES for 5-methylidene-1-[(4-pent-4-ynoylcyclohexyl)methyl]pyrrol-2-one is C#CCCC(=O)C1CCC(CN2C(=C)C=CC2=O)CC1.
What is the InChIKey of 5-methylidene-1-[(4-pent-4-ynoylcyclohexyl)methyl]pyrrol-2-one?
The InChIKey is ZCVGDOGDXSIIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-3-4-5-16(19)15-9-7-14(8-10-15)12-18-13(2)6-11-17(18)20/h1,6,11,14-15H,2,4-5,7-10,12H2.
What are the key properties of 5-methylidene-1-[(4-pent-4-ynoylcyclohexyl)methyl]pyrrol-2-one?
5-methylidene-1-[(4-pent-4-ynoylcyclohexyl)methyl]pyrrol-2-one has a molecular weight of 271.36 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidene-1-[(4-pent-4-ynoylcyclohexyl)methyl]pyrrol-2-one is sourced from PubChem (CID 58544789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).