(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 3-bromopropanoate

C12H12BrNO4 — CID 90921388

IUPAC(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 3-bromopropanoate
SMILESO=C(CCBr)On1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C12H12BrNO4/c13-4-3-8(15)18-14-11(16)9-6-1-2-7(5-6)10(9)12(14)17/h1-2,6-7,16-17H,3-5H2
InChIKeyMOSRQMOIBBKGIO-UHFFFAOYSA-N
MW314.14 g/mol
LogP1.78
Rot. Bonds3

About (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 3-bromopropanoate

(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 3-bromopropanoate (PubChem CID 90921388) has the molecular formula C12H12BrNO4 and a molecular weight of 314.14 g/mol. Its IUPAC name is (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 3-bromopropanoate.

Molecular Properties

Compound Name(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 3-bromopropanoate
PubChem CID90921388
Molecular FormulaC12H12BrNO4
Molecular Weight314.14 g/mol
Exact Mass312.99
IUPAC Name(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 3-bromopropanoate
SMILESO=C(CCBr)On1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C12H12BrNO4/c13-4-3-8(15)18-14-11(16)9-6-1-2-7(5-6)10(9)12(14)17/h1-2,6-7,16-17H,3-5H2
InChIKeyMOSRQMOIBBKGIO-UHFFFAOYSA-N
XLogP1.78
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 3-bromopropanoate?
The IUPAC name of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 3-bromopropanoate (CID 90921388) is (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 3-bromopropanoate.
What is the SMILES notation for (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 3-bromopropanoate?
The canonical SMILES for (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 3-bromopropanoate is O=C(CCBr)On1c(O)c2c(c1O)C1C=CC2C1.
What is the InChIKey of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 3-bromopropanoate?
The InChIKey is MOSRQMOIBBKGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO4/c13-4-3-8(15)18-14-11(16)9-6-1-2-7(5-6)10(9)12(14)17/h1-2,6-7,16-17H,3-5H2.
What are the key properties of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 3-bromopropanoate?
(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 3-bromopropanoate has a molecular weight of 314.14 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 3-bromopropanoate is sourced from PubChem (CID 90921388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).