ethane;3-hydroxy-1-methyl-3-prop-1-ynylpyrrolidin-2-one

C10H17NO2 — CID 144792817

IUPACethane;3-hydroxy-1-methyl-3-prop-1-ynylpyrrolidin-2-one
SMILESCC.CC#CC1(O)CCN(C)C1=O
InChIInChI=1S/C8H11NO2.C2H6/c1-3-4-8(11)5-6-9(2)7(8)10;1-2/h11H,5-6H2,1-2H3;1-2H3
InChIKeyLSJRDABFDCXNKS-UHFFFAOYSA-N
MW183.25 g/mol
LogP0.63
Rot. Bonds

About ethane;3-hydroxy-1-methyl-3-prop-1-ynylpyrrolidin-2-one

ethane;3-hydroxy-1-methyl-3-prop-1-ynylpyrrolidin-2-one (PubChem CID 144792817) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is ethane;3-hydroxy-1-methyl-3-prop-1-ynylpyrrolidin-2-one.

Molecular Properties

Compound Nameethane;3-hydroxy-1-methyl-3-prop-1-ynylpyrrolidin-2-one
PubChem CID144792817
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Nameethane;3-hydroxy-1-methyl-3-prop-1-ynylpyrrolidin-2-one
SMILESCC.CC#CC1(O)CCN(C)C1=O
InChIInChI=1S/C8H11NO2.C2H6/c1-3-4-8(11)5-6-9(2)7(8)10;1-2/h11H,5-6H2,1-2H3;1-2H3
InChIKeyLSJRDABFDCXNKS-UHFFFAOYSA-N
XLogP0.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;3-hydroxy-1-methyl-3-prop-1-ynylpyrrolidin-2-one?
The IUPAC name of ethane;3-hydroxy-1-methyl-3-prop-1-ynylpyrrolidin-2-one (CID 144792817) is ethane;3-hydroxy-1-methyl-3-prop-1-ynylpyrrolidin-2-one.
What is the SMILES notation for ethane;3-hydroxy-1-methyl-3-prop-1-ynylpyrrolidin-2-one?
The canonical SMILES for ethane;3-hydroxy-1-methyl-3-prop-1-ynylpyrrolidin-2-one is CC.CC#CC1(O)CCN(C)C1=O.
What is the InChIKey of ethane;3-hydroxy-1-methyl-3-prop-1-ynylpyrrolidin-2-one?
The InChIKey is LSJRDABFDCXNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2.C2H6/c1-3-4-8(11)5-6-9(2)7(8)10;1-2/h11H,5-6H2,1-2H3;1-2H3.
What are the key properties of ethane;3-hydroxy-1-methyl-3-prop-1-ynylpyrrolidin-2-one?
ethane;3-hydroxy-1-methyl-3-prop-1-ynylpyrrolidin-2-one has a molecular weight of 183.25 g/mol, XLogP of 0.63, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-hydroxy-1-methyl-3-prop-1-ynylpyrrolidin-2-one is sourced from PubChem (CID 144792817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).