1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)hexa-2,4-dien-1-one

C13H19NO2 — CID 76952464

IUPAC1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)hexa-2,4-dien-1-one
SMILESCC=CC=CC(=O)N1C2CCC1CC(O)C2
InChIInChI=1S/C13H19NO2/c1-2-3-4-5-13(16)14-10-6-7-11(14)9-12(15)8-10/h2-5,10-12,15H,6-9H2,1H3
InChIKeyINDWRAVEOPFBON-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.63
Rot. Bonds2

About 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)hexa-2,4-dien-1-one

1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)hexa-2,4-dien-1-one (PubChem CID 76952464) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)hexa-2,4-dien-1-one.

Molecular Properties

Compound Name1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)hexa-2,4-dien-1-one
PubChem CID76952464
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)hexa-2,4-dien-1-one
SMILESCC=CC=CC(=O)N1C2CCC1CC(O)C2
InChIInChI=1S/C13H19NO2/c1-2-3-4-5-13(16)14-10-6-7-11(14)9-12(15)8-10/h2-5,10-12,15H,6-9H2,1H3
InChIKeyINDWRAVEOPFBON-UHFFFAOYSA-N
XLogP1.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)hexa-2,4-dien-1-one?
The IUPAC name of 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)hexa-2,4-dien-1-one (CID 76952464) is 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)hexa-2,4-dien-1-one.
What is the SMILES notation for 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)hexa-2,4-dien-1-one?
The canonical SMILES for 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)hexa-2,4-dien-1-one is CC=CC=CC(=O)N1C2CCC1CC(O)C2.
What is the InChIKey of 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)hexa-2,4-dien-1-one?
The InChIKey is INDWRAVEOPFBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-2-3-4-5-13(16)14-10-6-7-11(14)9-12(15)8-10/h2-5,10-12,15H,6-9H2,1H3.
What are the key properties of 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)hexa-2,4-dien-1-one?
1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)hexa-2,4-dien-1-one has a molecular weight of 221.30 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)hexa-2,4-dien-1-one is sourced from PubChem (CID 76952464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).