(2,5-dihydroxypyrrol-1-yl) 4-formylbenzoate

C12H9NO5 — CID 54022956

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-formylbenzoate
SMILESO=Cc1ccc(C(=O)On2c(O)ccc2O)cc1
InChIInChI=1S/C12H9NO5/c14-7-8-1-3-9(4-2-8)12(17)18-13-10(15)5-6-11(13)16/h1-7,15-16H
InChIKeyLAFFQZOCKRFKQM-UHFFFAOYSA-N
MW247.21 g/mol
LogP0.98
Rot. Bonds3

About (2,5-dihydroxypyrrol-1-yl) 4-formylbenzoate

(2,5-dihydroxypyrrol-1-yl) 4-formylbenzoate (PubChem CID 54022956) has the molecular formula C12H9NO5 and a molecular weight of 247.21 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-formylbenzoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-formylbenzoate
PubChem CID54022956
Molecular FormulaC12H9NO5
Molecular Weight247.21 g/mol
Exact Mass247.05
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-formylbenzoate
SMILESO=Cc1ccc(C(=O)On2c(O)ccc2O)cc1
InChIInChI=1S/C12H9NO5/c14-7-8-1-3-9(4-2-8)12(17)18-13-10(15)5-6-11(13)16/h1-7,15-16H
InChIKeyLAFFQZOCKRFKQM-UHFFFAOYSA-N
XLogP0.98
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 4-fluorobenzoate
CID 53806470
(2,5-Dihydroxypyrrol-1-yl) benzoate
CID 53641498
(2,5-Dihydroxypyrrol-1-yl) 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoate
CID 54035650
(2,5-Dioxopyrrol-1-yl) 3-(2,5-dihydroxypyrrol-1-yl)benzoate
CID 54206814
(2,5-Dioxopyrrol-1-yl) 2-(2,5-dihydroxypyrrol-1-yl)benzoate
CID 54301349
Bis(2,5-dihydroxypyrrol-1-yl) benzene-1,4-dicarboxylate
CID 54481700
2-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl benzene-1,2-dicarboxylate
CID 90740315
(2,5-Dihydroxypyrrol-1-yl) 4-ethenylbenzoate
CID 90879181
(2,5-Dihydroxypyrrol-1-yl) 2-diphenylphosphanylbenzoate
CID 91021423
(2,5-Dihydroxypyrrol-1-yl) 2-formylbenzoate
CID 91545518
(2,5-Dihydroxypyrrol-1-yl) 4-azidobenzoate
CID 136133759
(2,5-Dihydroxypyrrol-1-yl) 3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 53649120

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-formylbenzoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-formylbenzoate (CID 54022956) is (2,5-dihydroxypyrrol-1-yl) 4-formylbenzoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-formylbenzoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-formylbenzoate is O=Cc1ccc(C(=O)On2c(O)ccc2O)cc1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-formylbenzoate?
The InChIKey is LAFFQZOCKRFKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO5/c14-7-8-1-3-9(4-2-8)12(17)18-13-10(15)5-6-11(13)16/h1-7,15-16H.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-formylbenzoate?
(2,5-dihydroxypyrrol-1-yl) 4-formylbenzoate has a molecular weight of 247.21 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-formylbenzoate is sourced from PubChem (CID 54022956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).