5-(hydroxymethyl)-1-(2-methylpropyl)pyrrole-2-carbaldehyde

C10H15NO2 — CID 91748315

IUPAC5-(hydroxymethyl)-1-(2-methylpropyl)pyrrole-2-carbaldehyde
SMILESCC(C)Cn1c(C=O)ccc1CO
InChIInChI=1S/C10H15NO2/c1-8(2)5-11-9(6-12)3-4-10(11)7-13/h3-4,6,8,13H,5,7H2,1-2H3
InChIKeyKRUIYHHWGBWCLH-UHFFFAOYSA-N
MW181.23 g/mol
LogP1.45
Rot. Bonds4

About 5-(hydroxymethyl)-1-(2-methylpropyl)pyrrole-2-carbaldehyde

5-(hydroxymethyl)-1-(2-methylpropyl)pyrrole-2-carbaldehyde (PubChem CID 91748315) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 5-(hydroxymethyl)-1-(2-methylpropyl)pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name5-(hydroxymethyl)-1-(2-methylpropyl)pyrrole-2-carbaldehyde
PubChem CID91748315
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name5-(hydroxymethyl)-1-(2-methylpropyl)pyrrole-2-carbaldehyde
SMILESCC(C)Cn1c(C=O)ccc1CO
InChIInChI=1S/C10H15NO2/c1-8(2)5-11-9(6-12)3-4-10(11)7-13/h3-4,6,8,13H,5,7H2,1-2H3
InChIKeyKRUIYHHWGBWCLH-UHFFFAOYSA-N
XLogP1.45
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Pyrrolezanthine
CID 636825
5-(hydroxymethyl)-1H-pyrrole-2-carbaldehyde
CID 12416228
Pyrraline
CID 122228
1,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 7131914
e-Pyrrole-lysine
CID 14274616
4-Ethyl-5-phenyl-1-vinyl-1H-pyrrole-2-carboxylic acid
CID 655461
4-[2-Formyl-5-(methoxymethyl)-1h-pyrrol-1-yl]butanoic acid
CID 10059539
2-Formyl-5-(hydroxymethyl)-1H-pyrrole-1-butyric acid
CID 10198218
1H-Pyrrole-1-butanoic acid, 2-formyl-5-(methoxymethyl)-, methyl ester
CID 10911621
5-Formyl-1H-pyrrole-2-carboxylic acid
CID 15160089
methyl 5-formyl-1-methyl-1H-pyrrole-2-carboxylate
CID 12459974
Methyl-2-[2-formyl-5-(methoxymethyl)-1h-pyrrol-1-yl]propanoate
CID 71476193

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-1-(2-methylpropyl)pyrrole-2-carbaldehyde?
The IUPAC name of 5-(hydroxymethyl)-1-(2-methylpropyl)pyrrole-2-carbaldehyde (CID 91748315) is 5-(hydroxymethyl)-1-(2-methylpropyl)pyrrole-2-carbaldehyde.
What is the SMILES notation for 5-(hydroxymethyl)-1-(2-methylpropyl)pyrrole-2-carbaldehyde?
The canonical SMILES for 5-(hydroxymethyl)-1-(2-methylpropyl)pyrrole-2-carbaldehyde is CC(C)Cn1c(C=O)ccc1CO.
What is the InChIKey of 5-(hydroxymethyl)-1-(2-methylpropyl)pyrrole-2-carbaldehyde?
The InChIKey is KRUIYHHWGBWCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-8(2)5-11-9(6-12)3-4-10(11)7-13/h3-4,6,8,13H,5,7H2,1-2H3.
What are the key properties of 5-(hydroxymethyl)-1-(2-methylpropyl)pyrrole-2-carbaldehyde?
5-(hydroxymethyl)-1-(2-methylpropyl)pyrrole-2-carbaldehyde has a molecular weight of 181.23 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-1-(2-methylpropyl)pyrrole-2-carbaldehyde is sourced from PubChem (CID 91748315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).