3-methyl-1-nitrosopyrrolidin-2-one

C5H8N2O2 — CID 87066697

IUPAC3-methyl-1-nitrosopyrrolidin-2-one
SMILESCC1CCN(N=O)C1=O
InChIInChI=1S/C5H8N2O2/c1-4-2-3-7(6-9)5(4)8/h4H,2-3H2,1H3
InChIKeyCCHZYQMRIHKPRB-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.54
Rot. Bonds1

About 3-methyl-1-nitrosopyrrolidin-2-one

3-methyl-1-nitrosopyrrolidin-2-one (PubChem CID 87066697) has the molecular formula C5H8N2O2 and a molecular weight of 128.13 g/mol. Its IUPAC name is 3-methyl-1-nitrosopyrrolidin-2-one.

Molecular Properties

Compound Name3-methyl-1-nitrosopyrrolidin-2-one
PubChem CID87066697
Molecular FormulaC5H8N2O2
Molecular Weight128.13 g/mol
Exact Mass128.06
IUPAC Name3-methyl-1-nitrosopyrrolidin-2-one
SMILESCC1CCN(N=O)C1=O
InChIInChI=1S/C5H8N2O2/c1-4-2-3-7(6-9)5(4)8/h4H,2-3H2,1H3
InChIKeyCCHZYQMRIHKPRB-UHFFFAOYSA-N
XLogP0.54
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-nitrosopyrrolidin-2-one?
The IUPAC name of 3-methyl-1-nitrosopyrrolidin-2-one (CID 87066697) is 3-methyl-1-nitrosopyrrolidin-2-one.
What is the SMILES notation for 3-methyl-1-nitrosopyrrolidin-2-one?
The canonical SMILES for 3-methyl-1-nitrosopyrrolidin-2-one is CC1CCN(N=O)C1=O.
What is the InChIKey of 3-methyl-1-nitrosopyrrolidin-2-one?
The InChIKey is CCHZYQMRIHKPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O2/c1-4-2-3-7(6-9)5(4)8/h4H,2-3H2,1H3.
What are the key properties of 3-methyl-1-nitrosopyrrolidin-2-one?
3-methyl-1-nitrosopyrrolidin-2-one has a molecular weight of 128.13 g/mol, XLogP of 0.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-nitrosopyrrolidin-2-one is sourced from PubChem (CID 87066697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).