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

C6H6N4O3 — CID 137223449

IUPACN-[(1S)-1-cyanoethyl]-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide
SMILESC[C@@H](C#N)NC(=O)c1noc(=O)[nH]1
InChIInChI=1S/C6H6N4O3/c1-3(2-7)8-5(11)4-9-6(12)13-10-4/h3H,1H3,(H,8,11)(H,9,10,12)/t3-/m0/s1
InChIKeyIIFDBESLPZUCAK-VKHMYHEASA-N
MW182.14 g/mol
LogP-1.00
Rot. Bonds2

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

N-[(1S)-1-cyanoethyl]-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide (PubChem CID 137223449) has the molecular formula C6H6N4O3 and a molecular weight of 182.14 g/mol. Its IUPAC name is N-[(1S)-1-cyanoethyl]-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyanoethyl]-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide
PubChem CID137223449
Molecular FormulaC6H6N4O3
Molecular Weight182.14 g/mol
Exact Mass182.04
IUPAC NameN-[(1S)-1-cyanoethyl]-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide
SMILESC[C@@H](C#N)NC(=O)c1noc(=O)[nH]1
InChIInChI=1S/C6H6N4O3/c1-3(2-7)8-5(11)4-9-6(12)13-10-4/h3H,1H3,(H,8,11)(H,9,10,12)/t3-/m0/s1
InChIKeyIIFDBESLPZUCAK-VKHMYHEASA-N
XLogP-1.00
TPSA111.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 5-1.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-oxo-N-propan-2-yl-4H-1,2,4-oxadiazole-3-carboxamide
CID 137225636
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
(2R)-2-amino-N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]propanamide
CID 137184745
N-(2-cyanoethyl)-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide
CID 137194850
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-butan-2-yl-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide
CID 137243240

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyanoethyl]-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-cyanoethyl]-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide (CID 137223449) is N-[(1S)-1-cyanoethyl]-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyanoethyl]-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-cyanoethyl]-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide is C[C@@H](C#N)NC(=O)c1noc(=O)[nH]1.
What is the InChIKey of N-[(1S)-1-cyanoethyl]-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is IIFDBESLPZUCAK-VKHMYHEASA-N. The full InChI is InChI=1S/C6H6N4O3/c1-3(2-7)8-5(11)4-9-6(12)13-10-4/h3H,1H3,(H,8,11)(H,9,10,12)/t3-/m0/s1.
What are the key properties of N-[(1S)-1-cyanoethyl]-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide?
N-[(1S)-1-cyanoethyl]-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 182.14 g/mol, XLogP of -1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyanoethyl]-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 137223449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).