[2-(2-formylpyrrolidin-1-yl)-2-oxoethyl] cyanate

C8H10N2O3 — CID 143100877

IUPAC[2-(2-formylpyrrolidin-1-yl)-2-oxoethyl] cyanate
SMILESN#COCC(=O)N1CCCC1C=O
InChIInChI=1S/C8H10N2O3/c9-6-13-5-8(12)10-3-1-2-7(10)4-11/h4,7H,1-3,5H2
InChIKeyYGKKWVOUIIWPJI-UHFFFAOYSA-N
MW182.18 g/mol
LogP-0.33
Rot. Bonds3

About [2-(2-formylpyrrolidin-1-yl)-2-oxoethyl] cyanate

[2-(2-formylpyrrolidin-1-yl)-2-oxoethyl] cyanate (PubChem CID 143100877) has the molecular formula C8H10N2O3 and a molecular weight of 182.18 g/mol. Its IUPAC name is [2-(2-formylpyrrolidin-1-yl)-2-oxoethyl] cyanate.

Molecular Properties

Compound Name[2-(2-formylpyrrolidin-1-yl)-2-oxoethyl] cyanate
PubChem CID143100877
Molecular FormulaC8H10N2O3
Molecular Weight182.18 g/mol
Exact Mass182.07
IUPAC Name[2-(2-formylpyrrolidin-1-yl)-2-oxoethyl] cyanate
SMILESN#COCC(=O)N1CCCC1C=O
InChIInChI=1S/C8H10N2O3/c9-6-13-5-8(12)10-3-1-2-7(10)4-11/h4,7H,1-3,5H2
InChIKeyYGKKWVOUIIWPJI-UHFFFAOYSA-N
XLogP-0.33
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;[2-(2-formylpyrrolidin-1-yl)-2-oxoethyl] cyanate;methoxymethane;2-methylpropane;propane
CID 143100876
1-butanoylpyrrolidine-2-carbaldehyde
CID 19783440
1-tetradecanoylpyrrolidine-2-carbaldehyde
CID 139473494
1-[2-(4-chlorophenoxy)acetyl]pyrrolidine-2-carbaldehyde
CID 82023446
1-(2-methylsulfanylacetyl)pyrrolidine-2-carbaldehyde
CID 14192042
ethane;1-propanoylpyrrolidine-2-carbaldehyde;prop-1-ene
CID 142269082
1-(cyclohexanecarbonyl)pyrrolidine-2-carbaldehyde
CID 146358075
1-(1-ethylcyclopropanecarbonyl)pyrrolidine-2-carbaldehyde
CID 88907638
(2S)-1-[(E)-but-2-enoyl]pyrrolidine-2-carbaldehyde
CID 101071954
[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl] methanesulfonate
CID 87251070
1-[2-(cyclopropylidenemethyl)pyrrolidin-1-yl]butan-1-one
CID 143611044
1-butanoylpyrrolidine-2-carbaldehyde;1-methylpyrrolidine-2-carboxamide
CID 172597996

Frequently Asked Questions

What is the IUPAC name of [2-(2-formylpyrrolidin-1-yl)-2-oxoethyl] cyanate?
The IUPAC name of [2-(2-formylpyrrolidin-1-yl)-2-oxoethyl] cyanate (CID 143100877) is [2-(2-formylpyrrolidin-1-yl)-2-oxoethyl] cyanate.
What is the SMILES notation for [2-(2-formylpyrrolidin-1-yl)-2-oxoethyl] cyanate?
The canonical SMILES for [2-(2-formylpyrrolidin-1-yl)-2-oxoethyl] cyanate is N#COCC(=O)N1CCCC1C=O.
What is the InChIKey of [2-(2-formylpyrrolidin-1-yl)-2-oxoethyl] cyanate?
The InChIKey is YGKKWVOUIIWPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3/c9-6-13-5-8(12)10-3-1-2-7(10)4-11/h4,7H,1-3,5H2.
What are the key properties of [2-(2-formylpyrrolidin-1-yl)-2-oxoethyl] cyanate?
[2-(2-formylpyrrolidin-1-yl)-2-oxoethyl] cyanate has a molecular weight of 182.18 g/mol, XLogP of -0.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-formylpyrrolidin-1-yl)-2-oxoethyl] cyanate is sourced from PubChem (CID 143100877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).