1-ethyl-2-methyl-5-oxopyrrolidine-3-carbonitrile

C8H12N2O — CID 117022293

IUPAC1-ethyl-2-methyl-5-oxopyrrolidine-3-carbonitrile
SMILESCCN1C(=O)CC(C#N)C1C
InChIInChI=1S/C8H12N2O/c1-3-10-6(2)7(5-9)4-8(10)11/h6-7H,3-4H2,1-2H3
InChIKeyZRYYZFREXBSRAO-UHFFFAOYSA-N
MW152.20 g/mol
LogP0.77
Rot. Bonds1

About 1-ethyl-2-methyl-5-oxopyrrolidine-3-carbonitrile

1-ethyl-2-methyl-5-oxopyrrolidine-3-carbonitrile (PubChem CID 117022293) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 1-ethyl-2-methyl-5-oxopyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-ethyl-2-methyl-5-oxopyrrolidine-3-carbonitrile
PubChem CID117022293
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name1-ethyl-2-methyl-5-oxopyrrolidine-3-carbonitrile
SMILESCCN1C(=O)CC(C#N)C1C
InChIInChI=1S/C8H12N2O/c1-3-10-6(2)7(5-9)4-8(10)11/h6-7H,3-4H2,1-2H3
InChIKeyZRYYZFREXBSRAO-UHFFFAOYSA-N
XLogP0.77
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-methyl-5-oxopyrrolidine-3-carbonitrile?
The IUPAC name of 1-ethyl-2-methyl-5-oxopyrrolidine-3-carbonitrile (CID 117022293) is 1-ethyl-2-methyl-5-oxopyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-ethyl-2-methyl-5-oxopyrrolidine-3-carbonitrile?
The canonical SMILES for 1-ethyl-2-methyl-5-oxopyrrolidine-3-carbonitrile is CCN1C(=O)CC(C#N)C1C.
What is the InChIKey of 1-ethyl-2-methyl-5-oxopyrrolidine-3-carbonitrile?
The InChIKey is ZRYYZFREXBSRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O/c1-3-10-6(2)7(5-9)4-8(10)11/h6-7H,3-4H2,1-2H3.
What are the key properties of 1-ethyl-2-methyl-5-oxopyrrolidine-3-carbonitrile?
1-ethyl-2-methyl-5-oxopyrrolidine-3-carbonitrile has a molecular weight of 152.20 g/mol, XLogP of 0.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-methyl-5-oxopyrrolidine-3-carbonitrile is sourced from PubChem (CID 117022293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).