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

C6H6N4O3 — CID 137181245

IUPACN-(cyanomethyl)-N-methyl-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide
SMILESCN(CC#N)C(=O)c1noc(=O)[nH]1
InChIInChI=1S/C6H6N4O3/c1-10(3-2-7)5(11)4-8-6(12)13-9-4/h3H2,1H3,(H,8,9,12)
InChIKeyHRVFYBCZUNJGJR-UHFFFAOYSA-N
MW182.14 g/mol
LogP-1.04
Rot. Bonds2

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

N-(cyanomethyl)-N-methyl-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide (PubChem CID 137181245) has the molecular formula C6H6N4O3 and a molecular weight of 182.14 g/mol. Its IUPAC name is N-(cyanomethyl)-N-methyl-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-methyl-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide
PubChem CID137181245
Molecular FormulaC6H6N4O3
Molecular Weight182.14 g/mol
Exact Mass182.04
IUPAC NameN-(cyanomethyl)-N-methyl-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide
SMILESCN(CC#N)C(=O)c1noc(=O)[nH]1
InChIInChI=1S/C6H6N4O3/c1-10(3-2-7)5(11)4-8-6(12)13-9-4/h3H2,1H3,(H,8,9,12)
InChIKeyHRVFYBCZUNJGJR-UHFFFAOYSA-N
XLogP-1.04
TPSA102.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 5-1.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-methyl-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of N-(cyanomethyl)-N-methyl-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide (CID 137181245) is N-(cyanomethyl)-N-methyl-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-N-methyl-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for N-(cyanomethyl)-N-methyl-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide is CN(CC#N)C(=O)c1noc(=O)[nH]1.
What is the InChIKey of N-(cyanomethyl)-N-methyl-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is HRVFYBCZUNJGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O3/c1-10(3-2-7)5(11)4-8-6(12)13-9-4/h3H2,1H3,(H,8,9,12).
What are the key properties of N-(cyanomethyl)-N-methyl-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide?
N-(cyanomethyl)-N-methyl-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 182.14 g/mol, XLogP of -1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-methyl-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 137181245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).