5-(hydroxymethyl)-1-(3-hydroxypropyl)pyrrole-2-carbaldehyde

C9H13NO3 — CID 142730843

IUPAC5-(hydroxymethyl)-1-(3-hydroxypropyl)pyrrole-2-carbaldehyde
SMILESO=Cc1ccc(CO)n1CCCO
InChIInChI=1S/C9H13NO3/c11-5-1-4-10-8(6-12)2-3-9(10)7-13/h2-3,6,11,13H,1,4-5,7H2
InChIKeyCAVQPTTWOKILMX-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.18
Rot. Bonds5

About 5-(hydroxymethyl)-1-(3-hydroxypropyl)pyrrole-2-carbaldehyde

5-(hydroxymethyl)-1-(3-hydroxypropyl)pyrrole-2-carbaldehyde (PubChem CID 142730843) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 5-(hydroxymethyl)-1-(3-hydroxypropyl)pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name5-(hydroxymethyl)-1-(3-hydroxypropyl)pyrrole-2-carbaldehyde
PubChem CID142730843
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name5-(hydroxymethyl)-1-(3-hydroxypropyl)pyrrole-2-carbaldehyde
SMILESO=Cc1ccc(CO)n1CCCO
InChIInChI=1S/C9H13NO3/c11-5-1-4-10-8(6-12)2-3-9(10)7-13/h2-3,6,11,13H,1,4-5,7H2
InChIKeyCAVQPTTWOKILMX-UHFFFAOYSA-N
XLogP0.18
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]butanamide;molecular fluorine;hydrofluoride
CID 161102199
5-(2-hydroxyethyl)-1-methylpyrrole-2-carbaldehyde
CID 169092984
5-(hydroxymethyl)-1-(3-methylbutyl)pyrrole-2-carbaldehyde;3-hydroxy-2-methylpyran-4-one
CID 87861641
1-butyl-5-methylpyrrole-2-carbaldehyde
CID 30030197
3-[5-(hydroxymethyl)pyrazol-1-yl]propan-1-ol
CID 156694771
2-(2-hydroxyethyl)pyrazole-3-carbaldehyde
CID 119030698
1-ethyl-5-(3-methylbutyl)pyrrole-2-carbaldehyde
CID 100792884
(5-ethyl-1-propylpyrrol-2-yl)methanol
CID 100792529
10-(3-hydroxypropyl)acridin-9-one
CID 12677142
1,3-bis(3-hydroxypropyl)-5-methyl-1,3,5-triazinane-2,4,6-trione
CID 12062943
2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-(3-hydroxypropyl)pyridin-4-one
CID 82217209
5-ethyl-1-[(2-phenylphenyl)methyl]pyrrole-2-carbaldehyde
CID 59170383

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-1-(3-hydroxypropyl)pyrrole-2-carbaldehyde?
The IUPAC name of 5-(hydroxymethyl)-1-(3-hydroxypropyl)pyrrole-2-carbaldehyde (CID 142730843) is 5-(hydroxymethyl)-1-(3-hydroxypropyl)pyrrole-2-carbaldehyde.
What is the SMILES notation for 5-(hydroxymethyl)-1-(3-hydroxypropyl)pyrrole-2-carbaldehyde?
The canonical SMILES for 5-(hydroxymethyl)-1-(3-hydroxypropyl)pyrrole-2-carbaldehyde is O=Cc1ccc(CO)n1CCCO.
What is the InChIKey of 5-(hydroxymethyl)-1-(3-hydroxypropyl)pyrrole-2-carbaldehyde?
The InChIKey is CAVQPTTWOKILMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c11-5-1-4-10-8(6-12)2-3-9(10)7-13/h2-3,6,11,13H,1,4-5,7H2.
What are the key properties of 5-(hydroxymethyl)-1-(3-hydroxypropyl)pyrrole-2-carbaldehyde?
5-(hydroxymethyl)-1-(3-hydroxypropyl)pyrrole-2-carbaldehyde has a molecular weight of 183.21 g/mol, XLogP of 0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-1-(3-hydroxypropyl)pyrrole-2-carbaldehyde is sourced from PubChem (CID 142730843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).