4-(3-hydroxypropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C12H15NO3 — CID 548802

IUPAC4-(3-hydroxypropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1CCCO
InChIInChI=1S/C12H15NO3/c14-5-1-4-13-11(15)9-7-2-3-8(6-7)10(9)12(13)16/h2-3,7-10,14H,1,4-6H2
InChIKeyLZZLQDMQTMMXCJ-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.18
Rot. Bonds3

About 4-(3-hydroxypropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-(3-hydroxypropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 548802) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 4-(3-hydroxypropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-(3-hydroxypropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID548802
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name4-(3-hydroxypropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1CCCO
InChIInChI=1S/C12H15NO3/c14-5-1-4-13-11(15)9-7-2-3-8(6-7)10(9)12(13)16/h2-3,7-10,14H,1,4-6H2
InChIKeyLZZLQDMQTMMXCJ-UHFFFAOYSA-N
XLogP0.18
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxypropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-(3-hydroxypropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 548802) is 4-(3-hydroxypropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-(3-hydroxypropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-(3-hydroxypropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C3C=CC(C3)C2C(=O)N1CCCO.
What is the InChIKey of 4-(3-hydroxypropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is LZZLQDMQTMMXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c14-5-1-4-13-11(15)9-7-2-3-8(6-7)10(9)12(13)16/h2-3,7-10,14H,1,4-6H2.
What are the key properties of 4-(3-hydroxypropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-(3-hydroxypropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 221.26 g/mol, XLogP of 0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxypropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 548802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).