2-(2,5-dihydroxypyrrol-1-yl)-2-(4-formylphenoxy)acetic acid

C13H11NO6 — CID 91047282

IUPAC2-(2,5-dihydroxypyrrol-1-yl)-2-(4-formylphenoxy)acetic acid
SMILESO=Cc1ccc(OC(C(=O)O)n2c(O)ccc2O)cc1
InChIInChI=1S/C13H11NO6/c15-7-8-1-3-9(4-2-8)20-12(13(18)19)14-10(16)5-6-11(14)17/h1-7,12,16-17H,(H,18,19)
InChIKeyQARXIGJGBFGCKV-UHFFFAOYSA-N
MW277.23 g/mol
LogP1.37
Rot. Bonds5

About 2-(2,5-dihydroxypyrrol-1-yl)-2-(4-formylphenoxy)acetic acid

2-(2,5-dihydroxypyrrol-1-yl)-2-(4-formylphenoxy)acetic acid (PubChem CID 91047282) has the molecular formula C13H11NO6 and a molecular weight of 277.23 g/mol. Its IUPAC name is 2-(2,5-dihydroxypyrrol-1-yl)-2-(4-formylphenoxy)acetic acid.

Molecular Properties

Compound Name2-(2,5-dihydroxypyrrol-1-yl)-2-(4-formylphenoxy)acetic acid
PubChem CID91047282
Molecular FormulaC13H11NO6
Molecular Weight277.23 g/mol
Exact Mass277.06
IUPAC Name2-(2,5-dihydroxypyrrol-1-yl)-2-(4-formylphenoxy)acetic acid
SMILESO=Cc1ccc(OC(C(=O)O)n2c(O)ccc2O)cc1
InChIInChI=1S/C13H11NO6/c15-7-8-1-3-9(4-2-8)20-12(13(18)19)14-10(16)5-6-11(14)17/h1-7,12,16-17H,(H,18,19)
InChIKeyQARXIGJGBFGCKV-UHFFFAOYSA-N
XLogP1.37
TPSA108.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-formylphenoxy)-3,3-dimethylbutanoic acid
CID 87176317
2-(4-formylphenoxy)-3-methoxypropanoic acid
CID 103224047
4-(difluoromethoxy)benzaldehyde
CID 2736986
2,3-dibromo-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid
CID 57001715
3-(4-formylphenoxy)prop-2-enoic acid
CID 54235714
benzene;terephthalaldehyde
CID 163498156
N-tert-butyl-2-(4-formylphenoxy)propanamide
CID 43086480
4-hydroxybenzaldehyde;(1S)-1-phenylethanol;4-[(1R)-1-phenylethoxy]benzaldehyde
CID 165110460
acetic acid;4-hydroxybenzaldehyde
CID 86610069
4-[1-(4-formylphenoxy)butoxy]benzaldehyde
CID 87311039
N-[(1R)-2,2,2-trichloro-1-(4-formylphenoxy)ethyl]acetamide
CID 34317073
2-(4-formylphenoxy)-N-(2-methylpropyl)propanamide
CID 43086482

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dihydroxypyrrol-1-yl)-2-(4-formylphenoxy)acetic acid?
The IUPAC name of 2-(2,5-dihydroxypyrrol-1-yl)-2-(4-formylphenoxy)acetic acid (CID 91047282) is 2-(2,5-dihydroxypyrrol-1-yl)-2-(4-formylphenoxy)acetic acid.
What is the SMILES notation for 2-(2,5-dihydroxypyrrol-1-yl)-2-(4-formylphenoxy)acetic acid?
The canonical SMILES for 2-(2,5-dihydroxypyrrol-1-yl)-2-(4-formylphenoxy)acetic acid is O=Cc1ccc(OC(C(=O)O)n2c(O)ccc2O)cc1.
What is the InChIKey of 2-(2,5-dihydroxypyrrol-1-yl)-2-(4-formylphenoxy)acetic acid?
The InChIKey is QARXIGJGBFGCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO6/c15-7-8-1-3-9(4-2-8)20-12(13(18)19)14-10(16)5-6-11(14)17/h1-7,12,16-17H,(H,18,19).
What are the key properties of 2-(2,5-dihydroxypyrrol-1-yl)-2-(4-formylphenoxy)acetic acid?
2-(2,5-dihydroxypyrrol-1-yl)-2-(4-formylphenoxy)acetic acid has a molecular weight of 277.23 g/mol, XLogP of 1.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dihydroxypyrrol-1-yl)-2-(4-formylphenoxy)acetic acid is sourced from PubChem (CID 91047282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).