5-(3,4-dihydroxyoxolan-2-yl)-1H-pyrrole-3-carbaldehyde

C9H11NO4 — CID 14602555

IUPAC5-(3,4-dihydroxyoxolan-2-yl)-1H-pyrrole-3-carbaldehyde
SMILESO=Cc1c[nH]c(C2OCC(O)C2O)c1
InChIInChI=1S/C9H11NO4/c11-3-5-1-6(10-2-5)9-8(13)7(12)4-14-9/h1-3,7-10,12-13H,4H2
InChIKeyROBHWCTVPCDPLJ-UHFFFAOYSA-N
MW197.19 g/mol
LogP-0.38
Rot. Bonds2

About 5-(3,4-dihydroxyoxolan-2-yl)-1H-pyrrole-3-carbaldehyde

5-(3,4-dihydroxyoxolan-2-yl)-1H-pyrrole-3-carbaldehyde (PubChem CID 14602555) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 5-(3,4-dihydroxyoxolan-2-yl)-1H-pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name5-(3,4-dihydroxyoxolan-2-yl)-1H-pyrrole-3-carbaldehyde
PubChem CID14602555
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name5-(3,4-dihydroxyoxolan-2-yl)-1H-pyrrole-3-carbaldehyde
SMILESO=Cc1c[nH]c(C2OCC(O)C2O)c1
InChIInChI=1S/C9H11NO4/c11-3-5-1-6(10-2-5)9-8(13)7(12)4-14-9/h1-3,7-10,12-13H,4H2
InChIKeyROBHWCTVPCDPLJ-UHFFFAOYSA-N
XLogP-0.38
TPSA82.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyridine-4-carboxamide
CID 14844023
Pyrrole condensate
CID 193415
2-(3,4-dihydroxyoxolan-2-yl)-6,6-dimethyl-5,7-dihydro-1H-indol-4-one
CID 335458
4-Carbamoyl-2-d-ribofuranosylpyridine
CID 14844022
2-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-3-carboxylic acid
CID 67741472
2-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-3-carboxamide
CID 69017037
Formyl threosyl pyrrole
CID 129714509
1-[5-[(2S,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methyl-1H-pyrrol-3-yl]ethanone
CID 10867963
ethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-methyl-1H-pyrrole-3-carboxylate
CID 51003090
methyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-methyl-1H-pyrrole-3-carboxylate
CID 102417459
[(3R,4S,5S)-5-(4-acetyl-5-methyl-1H-pyrrol-2-yl)-4-acetyloxyoxolan-3-yl] acetate
CID 102417461
ethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-pyridin-4-yl-1H-pyrrole-3-carboxylate
CID 102417464

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydroxyoxolan-2-yl)-1H-pyrrole-3-carbaldehyde?
The IUPAC name of 5-(3,4-dihydroxyoxolan-2-yl)-1H-pyrrole-3-carbaldehyde (CID 14602555) is 5-(3,4-dihydroxyoxolan-2-yl)-1H-pyrrole-3-carbaldehyde.
What is the SMILES notation for 5-(3,4-dihydroxyoxolan-2-yl)-1H-pyrrole-3-carbaldehyde?
The canonical SMILES for 5-(3,4-dihydroxyoxolan-2-yl)-1H-pyrrole-3-carbaldehyde is O=Cc1c[nH]c(C2OCC(O)C2O)c1.
What is the InChIKey of 5-(3,4-dihydroxyoxolan-2-yl)-1H-pyrrole-3-carbaldehyde?
The InChIKey is ROBHWCTVPCDPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c11-3-5-1-6(10-2-5)9-8(13)7(12)4-14-9/h1-3,7-10,12-13H,4H2.
What are the key properties of 5-(3,4-dihydroxyoxolan-2-yl)-1H-pyrrole-3-carbaldehyde?
5-(3,4-dihydroxyoxolan-2-yl)-1H-pyrrole-3-carbaldehyde has a molecular weight of 197.19 g/mol, XLogP of -0.38, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydroxyoxolan-2-yl)-1H-pyrrole-3-carbaldehyde is sourced from PubChem (CID 14602555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).