(2,5-dihydroxypyrrol-1-yl) 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate

C13H15NO4 — CID 123398808

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate
SMILESO=C(CC1CC2C=CC1C2)On1c(O)ccc1O
InChIInChI=1S/C13H15NO4/c15-11-3-4-12(16)14(11)18-13(17)7-10-6-8-1-2-9(10)5-8/h1-4,8-10,15-16H,5-7H2
InChIKeyMFRZBYFAPLOKMG-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.46
Rot. Bonds3

About (2,5-dihydroxypyrrol-1-yl) 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate

(2,5-dihydroxypyrrol-1-yl) 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate (PubChem CID 123398808) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate
PubChem CID123398808
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate
SMILESO=C(CC1CC2C=CC1C2)On1c(O)ccc1O
InChIInChI=1S/C13H15NO4/c15-11-3-4-12(16)14(11)18-13(17)7-10-6-8-1-2-9(10)5-8/h1-4,8-10,15-16H,5-7H2
InChIKeyMFRZBYFAPLOKMG-UHFFFAOYSA-N
XLogP1.46
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2,5-dihydroxypyrrol-1-yl) 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate 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-Dihydroxypyrrol-1-yl) octadec-9-enoate
CID 54084610
(2,5-dihydroxypyrrol-1-yl) (10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 91543319
(2,5-Dihydroxypyrrol-1-yl) 4,4-difluorocyclohexane-1-carboxylate
CID 123938405
(2,5-Dihydroxypyrrol-1-yl) 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-methyldecanoate
CID 124036450
(2,5-Dihydroxypyrrol-1-yl) undecanoate
CID 53722683
(2,5-Dihydroxypyrrol-1-yl) cyclopentanecarboxylate
CID 53810990
2-[8-(2,5-Dihydroxypyrrol-1-yl)oxy-8-oxooctyl]dodecanoic acid
CID 53886180
(2,5-Dihydroxypyrrol-1-yl) octanoate
CID 53995831
14-(2,5-Dihydroxypyrrol-1-yl)oxy-14-oxotetradecanoic acid
CID 54131569
(2,5-Dihydroxypyrrol-1-yl) cyclohexanecarboxylate
CID 54148134
(2,5-Dihydroxypyrrol-1-yl) decanoate
CID 54239220
(2,5-Dihydroxypyrrol-1-yl) 4-phenylbutanoate
CID 54290127

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate (CID 123398808) is (2,5-dihydroxypyrrol-1-yl) 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate is O=C(CC1CC2C=CC1C2)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate?
The InChIKey is MFRZBYFAPLOKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c15-11-3-4-12(16)14(11)18-13(17)7-10-6-8-1-2-9(10)5-8/h1-4,8-10,15-16H,5-7H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate?
(2,5-dihydroxypyrrol-1-yl) 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate has a molecular weight of 249.27 g/mol, XLogP of 1.46, 3 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) 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate is sourced from PubChem (CID 123398808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).