1-[(4-pent-4-ynoylcyclohexyl)methyl]pyrrole-2,5-dione

C16H19NO3 — CID 59147911

IUPAC1-[(4-pent-4-ynoylcyclohexyl)methyl]pyrrole-2,5-dione
SMILESC#CCCC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C16H19NO3/c1-2-3-4-14(18)13-7-5-12(6-8-13)11-17-15(19)9-10-16(17)20/h1,9-10,12-13H,3-8,11H2
InChIKeyPKDYYBXTYISCBX-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.70
Rot. Bonds5

About 1-[(4-pent-4-ynoylcyclohexyl)methyl]pyrrole-2,5-dione

1-[(4-pent-4-ynoylcyclohexyl)methyl]pyrrole-2,5-dione (PubChem CID 59147911) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 1-[(4-pent-4-ynoylcyclohexyl)methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(4-pent-4-ynoylcyclohexyl)methyl]pyrrole-2,5-dione
PubChem CID59147911
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name1-[(4-pent-4-ynoylcyclohexyl)methyl]pyrrole-2,5-dione
SMILESC#CCCC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C16H19NO3/c1-2-3-4-14(18)13-7-5-12(6-8-13)11-17-15(19)9-10-16(17)20/h1,9-10,12-13H,3-8,11H2
InChIKeyPKDYYBXTYISCBX-UHFFFAOYSA-N
XLogP1.70
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-Acetylcyclohexyl)methyl]pyrrole-2,5-dione
CID 18711323
1-[[3-(2-Methylpropanoyl)cyclohexyl]methyl]pyrrole-2,5-dione
CID 23385992
5-Methylidene-1-[(4-pent-4-ynoylcyclohexyl)methyl]pyrrol-2-one
CID 58544789
1-[[4-(2-Methylpropanoyl)cyclohexyl]methyl]pyrrole-2,5-dione
CID 59309364
1-[[4-(2,2-Dimethylpropanoyl)cyclohexyl]methyl]pyrrole-2,5-dione
CID 66678140
1-[(4-Propanoylcyclohexyl)methyl]pyrrole-2,5-dione
CID 66693683
1-(8-Methyl-7-oxononyl)pyrrole-2,5-dione
CID 89577590
1-[3-(4-Acetylcyclohexyl)propyl]pyrrole-2,5-dione
CID 118317214
1-(9-Methyl-8-oxododecyl)pyrrole-2,5-dione
CID 122493730
1-[(4-Butanoylcyclohexyl)methyl]pyrrole-2,5-dione
CID 122578378
1-[3-(4-Acetylcycloheptyl)propyl]pyrrole-2,5-dione
CID 130180759
1-[[4-(3-Iodopropanoyl)cyclohexyl]methyl]pyrrole-2,5-dione
CID 131982648

Frequently Asked Questions

What is the IUPAC name of 1-[(4-pent-4-ynoylcyclohexyl)methyl]pyrrole-2,5-dione?
The IUPAC name of 1-[(4-pent-4-ynoylcyclohexyl)methyl]pyrrole-2,5-dione (CID 59147911) is 1-[(4-pent-4-ynoylcyclohexyl)methyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[(4-pent-4-ynoylcyclohexyl)methyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[(4-pent-4-ynoylcyclohexyl)methyl]pyrrole-2,5-dione is C#CCCC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of 1-[(4-pent-4-ynoylcyclohexyl)methyl]pyrrole-2,5-dione?
The InChIKey is PKDYYBXTYISCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-2-3-4-14(18)13-7-5-12(6-8-13)11-17-15(19)9-10-16(17)20/h1,9-10,12-13H,3-8,11H2.
What are the key properties of 1-[(4-pent-4-ynoylcyclohexyl)methyl]pyrrole-2,5-dione?
1-[(4-pent-4-ynoylcyclohexyl)methyl]pyrrole-2,5-dione has a molecular weight of 273.33 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-pent-4-ynoylcyclohexyl)methyl]pyrrole-2,5-dione is sourced from PubChem (CID 59147911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).