N-methyl-5-oxo-N-prop-2-ynyl-4H-1,2,4-oxadiazole-3-carboxamide

C7H7N3O3 — CID 137191068

IUPACN-methyl-5-oxo-N-prop-2-ynyl-4H-1,2,4-oxadiazole-3-carboxamide
SMILESC#CCN(C)C(=O)c1noc(=O)[nH]1
InChIInChI=1S/C7H7N3O3/c1-3-4-10(2)6(11)5-8-7(12)13-9-5/h1H,4H2,2H3,(H,8,9,12)
InChIKeyBFQTWWFGUGOEHJ-UHFFFAOYSA-N
MW181.15 g/mol
LogP-0.93
Rot. Bonds2

About N-methyl-5-oxo-N-prop-2-ynyl-4H-1,2,4-oxadiazole-3-carboxamide

N-methyl-5-oxo-N-prop-2-ynyl-4H-1,2,4-oxadiazole-3-carboxamide (PubChem CID 137191068) has the molecular formula C7H7N3O3 and a molecular weight of 181.15 g/mol. Its IUPAC name is N-methyl-5-oxo-N-prop-2-ynyl-4H-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-methyl-5-oxo-N-prop-2-ynyl-4H-1,2,4-oxadiazole-3-carboxamide
PubChem CID137191068
Molecular FormulaC7H7N3O3
Molecular Weight181.15 g/mol
Exact Mass181.05
IUPAC NameN-methyl-5-oxo-N-prop-2-ynyl-4H-1,2,4-oxadiazole-3-carboxamide
SMILESC#CCN(C)C(=O)c1noc(=O)[nH]1
InChIInChI=1S/C7H7N3O3/c1-3-4-10(2)6(11)5-8-7(12)13-9-5/h1H,4H2,2H3,(H,8,9,12)
InChIKeyBFQTWWFGUGOEHJ-UHFFFAOYSA-N
XLogP-0.93
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.15
LogP ≤ 5-0.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', '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-ethyl-N-methyl-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide
CID 137216584
N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]prop-2-ynamide
CID 137238639

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-oxo-N-prop-2-ynyl-4H-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of N-methyl-5-oxo-N-prop-2-ynyl-4H-1,2,4-oxadiazole-3-carboxamide (CID 137191068) is N-methyl-5-oxo-N-prop-2-ynyl-4H-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for N-methyl-5-oxo-N-prop-2-ynyl-4H-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for N-methyl-5-oxo-N-prop-2-ynyl-4H-1,2,4-oxadiazole-3-carboxamide is C#CCN(C)C(=O)c1noc(=O)[nH]1.
What is the InChIKey of N-methyl-5-oxo-N-prop-2-ynyl-4H-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is BFQTWWFGUGOEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O3/c1-3-4-10(2)6(11)5-8-7(12)13-9-5/h1H,4H2,2H3,(H,8,9,12).
What are the key properties of N-methyl-5-oxo-N-prop-2-ynyl-4H-1,2,4-oxadiazole-3-carboxamide?
N-methyl-5-oxo-N-prop-2-ynyl-4H-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 181.15 g/mol, XLogP of -0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-oxo-N-prop-2-ynyl-4H-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 137191068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).