(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 6-bromohexanoate

C15H18BrNO4 — CID 88757188

IUPAC(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 6-bromohexanoate
SMILESO=C(CCCCCBr)ON1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C15H18BrNO4/c16-7-3-1-2-4-11(18)21-17-14(19)12-9-5-6-10(8-9)13(12)15(17)20/h5-6,9-10,12-13H,1-4,7-8H2
InChIKeyXWFHCHPDHZKYOZ-UHFFFAOYSA-N
MW356.22 g/mol
LogP2.21
Rot. Bonds6

About (3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 6-bromohexanoate

(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 6-bromohexanoate (PubChem CID 88757188) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is (3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 6-bromohexanoate.

Molecular Properties

Compound Name(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 6-bromohexanoate
PubChem CID88757188
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Name(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 6-bromohexanoate
SMILESO=C(CCCCCBr)ON1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C15H18BrNO4/c16-7-3-1-2-4-11(18)21-17-14(19)12-9-5-6-10(8-9)13(12)15(17)20/h5-6,9-10,12-13H,1-4,7-8H2
InChIKeyXWFHCHPDHZKYOZ-UHFFFAOYSA-N
XLogP2.21
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 6-bromohexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,5-dioxopyrrolidin-1-yl) 11-bromoundecanoate
CID 131750156
(1R,2R,6R,7R)-4-methoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 125180580
6-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoate
CID 19916002
(1R,2R,6S,7R)-4-[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124719889
[dimethylamino-[[(1R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]oxy]methylidene]-dimethylazanium
CID 44717714
3-ethoxypropyl 6-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoate
CID 163733297
benzyl [(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] carbonate
CID 6542016
4-propoxycarbothioyloxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 59305854
[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] N-phenylcarbamate
CID 98511397
(1R,2S,6S,7R)-4-prop-2-enoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98130075
(2R,6S)-4-(6-hydroxyhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 90353934
(1R,2R,6S,7S)-4-(5-hydroxypentyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 135367218

Frequently Asked Questions

What is the IUPAC name of (3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 6-bromohexanoate?
The IUPAC name of (3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 6-bromohexanoate (CID 88757188) is (3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 6-bromohexanoate.
What is the SMILES notation for (3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 6-bromohexanoate?
The canonical SMILES for (3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 6-bromohexanoate is O=C(CCCCCBr)ON1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of (3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 6-bromohexanoate?
The InChIKey is XWFHCHPDHZKYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO4/c16-7-3-1-2-4-11(18)21-17-14(19)12-9-5-6-10(8-9)13(12)15(17)20/h5-6,9-10,12-13H,1-4,7-8H2.
What are the key properties of (3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 6-bromohexanoate?
(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 6-bromohexanoate has a molecular weight of 356.22 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 6-bromohexanoate is sourced from PubChem (CID 88757188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).