1,3-dimethylpyrrolidin-2-one;ethyl formate

C9H17NO3 — CID 156884573

IUPAC1,3-dimethylpyrrolidin-2-one;ethyl formate
SMILESCC1CCN(C)C1=O.CCOC=O
InChIInChI=1S/C6H11NO.C3H6O2/c1-5-3-4-7(2)6(5)8;1-2-5-3-4/h5H,3-4H2,1-2H3;3H,2H2,1H3
InChIKeyTZOVBWAKPALNIL-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.66
Rot. Bonds2

About 1,3-dimethylpyrrolidin-2-one;ethyl formate

1,3-dimethylpyrrolidin-2-one;ethyl formate (PubChem CID 156884573) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 1,3-dimethylpyrrolidin-2-one;ethyl formate.

Molecular Properties

Compound Name1,3-dimethylpyrrolidin-2-one;ethyl formate
PubChem CID156884573
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name1,3-dimethylpyrrolidin-2-one;ethyl formate
SMILESCC1CCN(C)C1=O.CCOC=O
InChIInChI=1S/C6H11NO.C3H6O2/c1-5-3-4-7(2)6(5)8;1-2-5-3-4/h5H,3-4H2,1-2H3;3H,2H2,1H3
InChIKeyTZOVBWAKPALNIL-UHFFFAOYSA-N
XLogP0.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylpyrrolidin-2-one;ethyl formate?
The IUPAC name of 1,3-dimethylpyrrolidin-2-one;ethyl formate (CID 156884573) is 1,3-dimethylpyrrolidin-2-one;ethyl formate.
What is the SMILES notation for 1,3-dimethylpyrrolidin-2-one;ethyl formate?
The canonical SMILES for 1,3-dimethylpyrrolidin-2-one;ethyl formate is CC1CCN(C)C1=O.CCOC=O.
What is the InChIKey of 1,3-dimethylpyrrolidin-2-one;ethyl formate?
The InChIKey is TZOVBWAKPALNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO.C3H6O2/c1-5-3-4-7(2)6(5)8;1-2-5-3-4/h5H,3-4H2,1-2H3;3H,2H2,1H3.
What are the key properties of 1,3-dimethylpyrrolidin-2-one;ethyl formate?
1,3-dimethylpyrrolidin-2-one;ethyl formate has a molecular weight of 187.24 g/mol, XLogP of 0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylpyrrolidin-2-one;ethyl formate is sourced from PubChem (CID 156884573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).