1-hexyl-4-(oxomethylidene)pyrrolidin-2-one

C11H17NO2 — CID 22445128

IUPAC1-hexyl-4-(oxomethylidene)pyrrolidin-2-one
SMILESCCCCCCN1CC(=C=O)CC1=O
InChIInChI=1S/C11H17NO2/c1-2-3-4-5-6-12-8-10(9-13)7-11(12)14/h2-8H2,1H3
InChIKeyDIRRUPVQRBZREC-UHFFFAOYSA-N
MW195.26 g/mol
LogP1.56
Rot. Bonds5

About 1-hexyl-4-(oxomethylidene)pyrrolidin-2-one

1-hexyl-4-(oxomethylidene)pyrrolidin-2-one (PubChem CID 22445128) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 1-hexyl-4-(oxomethylidene)pyrrolidin-2-one.

Molecular Properties

Compound Name1-hexyl-4-(oxomethylidene)pyrrolidin-2-one
PubChem CID22445128
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name1-hexyl-4-(oxomethylidene)pyrrolidin-2-one
SMILESCCCCCCN1CC(=C=O)CC1=O
InChIInChI=1S/C11H17NO2/c1-2-3-4-5-6-12-8-10(9-13)7-11(12)14/h2-8H2,1H3
InChIKeyDIRRUPVQRBZREC-UHFFFAOYSA-N
XLogP1.56
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-4-(oxomethylidene)pyrrolidin-2-one?
The IUPAC name of 1-hexyl-4-(oxomethylidene)pyrrolidin-2-one (CID 22445128) is 1-hexyl-4-(oxomethylidene)pyrrolidin-2-one.
What is the SMILES notation for 1-hexyl-4-(oxomethylidene)pyrrolidin-2-one?
The canonical SMILES for 1-hexyl-4-(oxomethylidene)pyrrolidin-2-one is CCCCCCN1CC(=C=O)CC1=O.
What is the InChIKey of 1-hexyl-4-(oxomethylidene)pyrrolidin-2-one?
The InChIKey is DIRRUPVQRBZREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-2-3-4-5-6-12-8-10(9-13)7-11(12)14/h2-8H2,1H3.
What are the key properties of 1-hexyl-4-(oxomethylidene)pyrrolidin-2-one?
1-hexyl-4-(oxomethylidene)pyrrolidin-2-one has a molecular weight of 195.26 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-4-(oxomethylidene)pyrrolidin-2-one is sourced from PubChem (CID 22445128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).