(2,5-dihydroxypyrrol-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate

C12H13NO4 — CID 54427879

IUPAC(2,5-dihydroxypyrrol-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(On1c(O)ccc1O)C1CC2C=CC1C2
InChIInChI=1S/C12H13NO4/c14-10-3-4-11(15)13(10)17-12(16)9-6-7-1-2-8(9)5-7/h1-4,7-9,14-15H,5-6H2
InChIKeyWFKFYVZHWGQVIX-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.07
Rot. Bonds2

About (2,5-dihydroxypyrrol-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate

(2,5-dihydroxypyrrol-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 54427879) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID54427879
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name(2,5-dihydroxypyrrol-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(On1c(O)ccc1O)C1CC2C=CC1C2
InChIInChI=1S/C12H13NO4/c14-10-3-4-11(15)13(10)17-12(16)9-6-7-1-2-8(9)5-7/h1-4,7-9,14-15H,5-6H2
InChIKeyWFKFYVZHWGQVIX-UHFFFAOYSA-N
XLogP1.07
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 54427879) is (2,5-dihydroxypyrrol-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(On1c(O)ccc1O)C1CC2C=CC1C2.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is WFKFYVZHWGQVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c14-10-3-4-11(15)13(10)17-12(16)9-6-7-1-2-8(9)5-7/h1-4,7-9,14-15H,5-6H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(2,5-dihydroxypyrrol-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 235.24 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 54427879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).