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

C13H13NO4 — CID 91113485

IUPAC(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)On1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C13H13NO4/c1-6(2)13(17)18-14-11(15)9-7-3-4-8(5-7)10(9)12(14)16/h3-4,7-8,15-16H,1,5H2,2H3
InChIKeySGYQCWYSUOKYSR-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.57
Rot. Bonds2

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

(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-methylprop-2-enoate (PubChem CID 91113485) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-methylprop-2-enoate
PubChem CID91113485
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)On1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C13H13NO4/c1-6(2)13(17)18-14-11(15)9-7-3-4-8(5-7)10(9)12(14)16/h3-4,7-8,15-16H,1,5H2,2H3
InChIKeySGYQCWYSUOKYSR-UHFFFAOYSA-N
XLogP1.57
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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) 2-methylprop-2-enoate?
The IUPAC name of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-methylprop-2-enoate (CID 91113485) is (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-methylprop-2-enoate?
The canonical SMILES for (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-methylprop-2-enoate is C=C(C)C(=O)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) 2-methylprop-2-enoate?
The InChIKey is SGYQCWYSUOKYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-6(2)13(17)18-14-11(15)9-7-3-4-8(5-7)10(9)12(14)16/h3-4,7-8,15-16H,1,5H2,2H3.
What are the key properties of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-methylprop-2-enoate?
(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-methylprop-2-enoate has a molecular weight of 247.25 g/mol, XLogP of 1.57, 2 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) 2-methylprop-2-enoate is sourced from PubChem (CID 91113485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).