5-ethyl-1-hydroxy-4-oxopyrrolidine-3-carbonitrile;fluoromethane

C8H13FN2O2 — CID 142912129

IUPAC5-ethyl-1-hydroxy-4-oxopyrrolidine-3-carbonitrile;fluoromethane
SMILESCCC1C(=O)C(C#N)CN1O.CF
InChIInChI=1S/C7H10N2O2.CH3F/c1-2-6-7(10)5(3-8)4-9(6)11;1-2/h5-6,11H,2,4H2,1H3;1H3
InChIKeyOXTBUYZUJKYEFA-UHFFFAOYSA-N
MW188.20 g/mol
LogP0.76
Rot. Bonds1

About 5-ethyl-1-hydroxy-4-oxopyrrolidine-3-carbonitrile;fluoromethane

5-ethyl-1-hydroxy-4-oxopyrrolidine-3-carbonitrile;fluoromethane (PubChem CID 142912129) has the molecular formula C8H13FN2O2 and a molecular weight of 188.20 g/mol. Its IUPAC name is 5-ethyl-1-hydroxy-4-oxopyrrolidine-3-carbonitrile;fluoromethane.

Molecular Properties

Compound Name5-ethyl-1-hydroxy-4-oxopyrrolidine-3-carbonitrile;fluoromethane
PubChem CID142912129
Molecular FormulaC8H13FN2O2
Molecular Weight188.20 g/mol
Exact Mass188.10
IUPAC Name5-ethyl-1-hydroxy-4-oxopyrrolidine-3-carbonitrile;fluoromethane
SMILESCCC1C(=O)C(C#N)CN1O.CF
InChIInChI=1S/C7H10N2O2.CH3F/c1-2-6-7(10)5(3-8)4-9(6)11;1-2/h5-6,11H,2,4H2,1H3;1H3
InChIKeyOXTBUYZUJKYEFA-UHFFFAOYSA-N
XLogP0.76
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.20
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-2-ethyl-3-oxopiperidine-4-carbonitrile
CID 83851093
methyl 3-cyano-4-oxopyrrolidine-1-carboxylate
CID 83846023
5-ethyl-2-oxooxolane-3-carbonitrile
CID 13130972
1-methyl-2,5-dioxopyrrolidine-3-carbonitrile
CID 83815093
(5-cyano-1,2,2-trimethyl-4-oxocyclohexyl)methyl carbamate
CID 175544654
2-ethyl-1-hydroxyaziridine
CID 21316390
4-oxo-1-propan-2-ylpiperidine-3-carbonitrile
CID 83845869
2-(2-ethyl-3,5-dioxopiperazin-1-yl)cyclohexane-1-carbonitrile
CID 66070034
3-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-methyl-3-oxopropanenitrile
CID 66067037
(3R,8S)-3-ethyl-8-methyl-3,5,6,7-tetrahydro-1H-pyrrolizin-2-one
CID 134900789
benzyl (3S)-3-cyano-4-oxopyrrolidine-1-carboxylate
CID 95165345
1-formyl-4-oxopiperidine-3-carbonitrile
CID 145090699

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-hydroxy-4-oxopyrrolidine-3-carbonitrile;fluoromethane?
The IUPAC name of 5-ethyl-1-hydroxy-4-oxopyrrolidine-3-carbonitrile;fluoromethane (CID 142912129) is 5-ethyl-1-hydroxy-4-oxopyrrolidine-3-carbonitrile;fluoromethane.
What is the SMILES notation for 5-ethyl-1-hydroxy-4-oxopyrrolidine-3-carbonitrile;fluoromethane?
The canonical SMILES for 5-ethyl-1-hydroxy-4-oxopyrrolidine-3-carbonitrile;fluoromethane is CCC1C(=O)C(C#N)CN1O.CF.
What is the InChIKey of 5-ethyl-1-hydroxy-4-oxopyrrolidine-3-carbonitrile;fluoromethane?
The InChIKey is OXTBUYZUJKYEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2.CH3F/c1-2-6-7(10)5(3-8)4-9(6)11;1-2/h5-6,11H,2,4H2,1H3;1H3.
What are the key properties of 5-ethyl-1-hydroxy-4-oxopyrrolidine-3-carbonitrile;fluoromethane?
5-ethyl-1-hydroxy-4-oxopyrrolidine-3-carbonitrile;fluoromethane has a molecular weight of 188.20 g/mol, XLogP of 0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-hydroxy-4-oxopyrrolidine-3-carbonitrile;fluoromethane is sourced from PubChem (CID 142912129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).