N-(2-cyanoethyl)-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide

C6H6N4O3 — CID 137194850

IUPACN-(2-cyanoethyl)-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide
SMILESN#CCCNC(=O)c1noc(=O)[nH]1
InChIInChI=1S/C6H6N4O3/c7-2-1-3-8-5(11)4-9-6(12)13-10-4/h1,3H2,(H,8,11)(H,9,10,12)
InChIKeyHBBXTLDZUOFAMU-UHFFFAOYSA-N
MW182.14 g/mol
LogP-0.99
Rot. Bonds3

About N-(2-cyanoethyl)-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide

N-(2-cyanoethyl)-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide (PubChem CID 137194850) has the molecular formula C6H6N4O3 and a molecular weight of 182.14 g/mol. Its IUPAC name is N-(2-cyanoethyl)-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide
PubChem CID137194850
Molecular FormulaC6H6N4O3
Molecular Weight182.14 g/mol
Exact Mass182.04
IUPAC NameN-(2-cyanoethyl)-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide
SMILESN#CCCNC(=O)c1noc(=O)[nH]1
InChIInChI=1S/C6H6N4O3/c7-2-1-3-8-5(11)4-9-6(12)13-10-4/h1,3H2,(H,8,11)(H,9,10,12)
InChIKeyHBBXTLDZUOFAMU-UHFFFAOYSA-N
XLogP-0.99
TPSA111.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 5-0.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide
CID 137232774
N-(cyanomethyl)-N-methyl-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide
CID 137181245
N-[(1R)-1-cyanoethyl]-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide
CID 137211684
N-(1-cyanoethyl)-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide
CID 137212797
N-[(1S)-1-cyanoethyl]-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide
CID 137223449
N-butan-2-yl-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide
CID 137243240

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide (CID 137194850) is N-(2-cyanoethyl)-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide is N#CCCNC(=O)c1noc(=O)[nH]1.
What is the InChIKey of N-(2-cyanoethyl)-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is HBBXTLDZUOFAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O3/c7-2-1-3-8-5(11)4-9-6(12)13-10-4/h1,3H2,(H,8,11)(H,9,10,12).
What are the key properties of N-(2-cyanoethyl)-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide?
N-(2-cyanoethyl)-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 182.14 g/mol, XLogP of -0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 137194850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).