2-hydroxy-1-(3-propan-2-yl-2,5-dihydropyrrol-1-yl)ethanone

C9H15NO2 — CID 118551799

IUPAC2-hydroxy-1-(3-propan-2-yl-2,5-dihydropyrrol-1-yl)ethanone
SMILESCC(C)C1=CCN(C(=O)CO)C1
InChIInChI=1S/C9H15NO2/c1-7(2)8-3-4-10(5-8)9(12)6-11/h3,7,11H,4-6H2,1-2H3
InChIKeyCNLHPVZWOOPAOA-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.40
Rot. Bonds2

About 2-hydroxy-1-(3-propan-2-yl-2,5-dihydropyrrol-1-yl)ethanone

2-hydroxy-1-(3-propan-2-yl-2,5-dihydropyrrol-1-yl)ethanone (PubChem CID 118551799) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 2-hydroxy-1-(3-propan-2-yl-2,5-dihydropyrrol-1-yl)ethanone.

Molecular Properties

Compound Name2-hydroxy-1-(3-propan-2-yl-2,5-dihydropyrrol-1-yl)ethanone
PubChem CID118551799
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name2-hydroxy-1-(3-propan-2-yl-2,5-dihydropyrrol-1-yl)ethanone
SMILESCC(C)C1=CCN(C(=O)CO)C1
InChIInChI=1S/C9H15NO2/c1-7(2)8-3-4-10(5-8)9(12)6-11/h3,7,11H,4-6H2,1-2H3
InChIKeyCNLHPVZWOOPAOA-UHFFFAOYSA-N
XLogP0.40
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-(3-propan-2-yl-2,5-dihydropyrrol-1-yl)ethanone?
The IUPAC name of 2-hydroxy-1-(3-propan-2-yl-2,5-dihydropyrrol-1-yl)ethanone (CID 118551799) is 2-hydroxy-1-(3-propan-2-yl-2,5-dihydropyrrol-1-yl)ethanone.
What is the SMILES notation for 2-hydroxy-1-(3-propan-2-yl-2,5-dihydropyrrol-1-yl)ethanone?
The canonical SMILES for 2-hydroxy-1-(3-propan-2-yl-2,5-dihydropyrrol-1-yl)ethanone is CC(C)C1=CCN(C(=O)CO)C1.
What is the InChIKey of 2-hydroxy-1-(3-propan-2-yl-2,5-dihydropyrrol-1-yl)ethanone?
The InChIKey is CNLHPVZWOOPAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-7(2)8-3-4-10(5-8)9(12)6-11/h3,7,11H,4-6H2,1-2H3.
What are the key properties of 2-hydroxy-1-(3-propan-2-yl-2,5-dihydropyrrol-1-yl)ethanone?
2-hydroxy-1-(3-propan-2-yl-2,5-dihydropyrrol-1-yl)ethanone has a molecular weight of 169.22 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-(3-propan-2-yl-2,5-dihydropyrrol-1-yl)ethanone is sourced from PubChem (CID 118551799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).