3-(2,5-dihydroxypyrrol-1-yl)-2-methylpropanal

C8H11NO3 — CID 123838879

IUPAC3-(2,5-dihydroxypyrrol-1-yl)-2-methylpropanal
SMILESCC(C=O)Cn1c(O)ccc1O
InChIInChI=1S/C8H11NO3/c1-6(5-10)4-9-7(11)2-3-8(9)12/h2-3,5-6,11-12H,4H2,1H3
InChIKeyNOPOHKYPXRZZGD-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.73
Rot. Bonds3

About 3-(2,5-dihydroxypyrrol-1-yl)-2-methylpropanal

3-(2,5-dihydroxypyrrol-1-yl)-2-methylpropanal (PubChem CID 123838879) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 3-(2,5-dihydroxypyrrol-1-yl)-2-methylpropanal.

Molecular Properties

Compound Name3-(2,5-dihydroxypyrrol-1-yl)-2-methylpropanal
PubChem CID123838879
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name3-(2,5-dihydroxypyrrol-1-yl)-2-methylpropanal
SMILESCC(C=O)Cn1c(O)ccc1O
InChIInChI=1S/C8H11NO3/c1-6(5-10)4-9-7(11)2-3-8(9)12/h2-3,5-6,11-12H,4H2,1H3
InChIKeyNOPOHKYPXRZZGD-UHFFFAOYSA-N
XLogP0.73
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dihydroxypyrrol-1-yl)-2-methylpropanal?
The IUPAC name of 3-(2,5-dihydroxypyrrol-1-yl)-2-methylpropanal (CID 123838879) is 3-(2,5-dihydroxypyrrol-1-yl)-2-methylpropanal.
What is the SMILES notation for 3-(2,5-dihydroxypyrrol-1-yl)-2-methylpropanal?
The canonical SMILES for 3-(2,5-dihydroxypyrrol-1-yl)-2-methylpropanal is CC(C=O)Cn1c(O)ccc1O.
What is the InChIKey of 3-(2,5-dihydroxypyrrol-1-yl)-2-methylpropanal?
The InChIKey is NOPOHKYPXRZZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-6(5-10)4-9-7(11)2-3-8(9)12/h2-3,5-6,11-12H,4H2,1H3.
What are the key properties of 3-(2,5-dihydroxypyrrol-1-yl)-2-methylpropanal?
3-(2,5-dihydroxypyrrol-1-yl)-2-methylpropanal has a molecular weight of 169.18 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dihydroxypyrrol-1-yl)-2-methylpropanal is sourced from PubChem (CID 123838879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).