3-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)-N-methylidenepropanamide

C11H16N2O3 — CID 123235448

IUPAC3-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)-N-methylidenepropanamide
SMILESC=NC(=O)CCn1c(O)cc(C(C)C)c1O
InChIInChI=1S/C11H16N2O3/c1-7(2)8-6-10(15)13(11(8)16)5-4-9(14)12-3/h6-7,15-16H,3-5H2,1-2H3
InChIKeyUIGJTBPXDSNCNZ-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.64
Rot. Bonds4

About 3-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)-N-methylidenepropanamide

3-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)-N-methylidenepropanamide (PubChem CID 123235448) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)-N-methylidenepropanamide.

Molecular Properties

Compound Name3-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)-N-methylidenepropanamide
PubChem CID123235448
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name3-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)-N-methylidenepropanamide
SMILESC=NC(=O)CCn1c(O)cc(C(C)C)c1O
InChIInChI=1S/C11H16N2O3/c1-7(2)8-6-10(15)13(11(8)16)5-4-9(14)12-3/h6-7,15-16H,3-5H2,1-2H3
InChIKeyUIGJTBPXDSNCNZ-UHFFFAOYSA-N
XLogP1.64
TPSA74.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)-N-methylidenepropanamide?
The IUPAC name of 3-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)-N-methylidenepropanamide (CID 123235448) is 3-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)-N-methylidenepropanamide.
What is the SMILES notation for 3-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)-N-methylidenepropanamide?
The canonical SMILES for 3-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)-N-methylidenepropanamide is C=NC(=O)CCn1c(O)cc(C(C)C)c1O.
What is the InChIKey of 3-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)-N-methylidenepropanamide?
The InChIKey is UIGJTBPXDSNCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-7(2)8-6-10(15)13(11(8)16)5-4-9(14)12-3/h6-7,15-16H,3-5H2,1-2H3.
What are the key properties of 3-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)-N-methylidenepropanamide?
3-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)-N-methylidenepropanamide has a molecular weight of 224.26 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)-N-methylidenepropanamide is sourced from PubChem (CID 123235448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).