2-(4-hydroxybutyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one

C13H19NO2 — CID 83206254

IUPAC2-(4-hydroxybutyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
SMILESO=C1CCCCc2cn(CCCCO)cc21
InChIInChI=1S/C13H19NO2/c15-8-4-3-7-14-9-11-5-1-2-6-13(16)12(11)10-14/h9-10,15H,1-8H2
InChIKeyPJFOMHNOLONUQI-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.17
Rot. Bonds4

About 2-(4-hydroxybutyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one

2-(4-hydroxybutyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one (PubChem CID 83206254) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-(4-hydroxybutyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one.

Molecular Properties

Compound Name2-(4-hydroxybutyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
PubChem CID83206254
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name2-(4-hydroxybutyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
SMILESO=C1CCCCc2cn(CCCCO)cc21
InChIInChI=1S/C13H19NO2/c15-8-4-3-7-14-9-11-5-1-2-6-13(16)12(11)10-14/h9-10,15H,1-8H2
InChIKeyPJFOMHNOLONUQI-UHFFFAOYSA-N
XLogP2.17
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxybutyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one?
The IUPAC name of 2-(4-hydroxybutyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one (CID 83206254) is 2-(4-hydroxybutyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one.
What is the SMILES notation for 2-(4-hydroxybutyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one?
The canonical SMILES for 2-(4-hydroxybutyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one is O=C1CCCCc2cn(CCCCO)cc21.
What is the InChIKey of 2-(4-hydroxybutyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one?
The InChIKey is PJFOMHNOLONUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c15-8-4-3-7-14-9-11-5-1-2-6-13(16)12(11)10-14/h9-10,15H,1-8H2.
What are the key properties of 2-(4-hydroxybutyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one?
2-(4-hydroxybutyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one has a molecular weight of 221.30 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxybutyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one is sourced from PubChem (CID 83206254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).