N'-(cyanomethyl)-N-(3-methylbut-2-enyl)oxamide

C9H13N3O2 — CID 106188852

IUPACN'-(cyanomethyl)-N-(3-methylbut-2-enyl)oxamide
SMILESCC(C)=CCNC(=O)C(=O)NCC#N
InChIInChI=1S/C9H13N3O2/c1-7(2)3-5-11-8(13)9(14)12-6-4-10/h3H,5-6H2,1-2H3,(H,11,13)(H,12,14)
InChIKeyISRUSQROOWTMMB-UHFFFAOYSA-N
MW195.22 g/mol
LogP-0.29
Rot. Bonds3

About N'-(cyanomethyl)-N-(3-methylbut-2-enyl)oxamide

N'-(cyanomethyl)-N-(3-methylbut-2-enyl)oxamide (PubChem CID 106188852) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is N'-(cyanomethyl)-N-(3-methylbut-2-enyl)oxamide.

Molecular Properties

Compound NameN'-(cyanomethyl)-N-(3-methylbut-2-enyl)oxamide
PubChem CID106188852
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC NameN'-(cyanomethyl)-N-(3-methylbut-2-enyl)oxamide
SMILESCC(C)=CCNC(=O)C(=O)NCC#N
InChIInChI=1S/C9H13N3O2/c1-7(2)3-5-11-8(13)9(14)12-6-4-10/h3H,5-6H2,1-2H3,(H,11,13)(H,12,14)
InChIKeyISRUSQROOWTMMB-UHFFFAOYSA-N
XLogP-0.29
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N'-(cyanomethyl)-N-(3-methylbut-2-enyl)oxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-(cyanomethyl)-N-(3-methylbut-2-enyl)oxamide?
The IUPAC name of N'-(cyanomethyl)-N-(3-methylbut-2-enyl)oxamide (CID 106188852) is N'-(cyanomethyl)-N-(3-methylbut-2-enyl)oxamide.
What is the SMILES notation for N'-(cyanomethyl)-N-(3-methylbut-2-enyl)oxamide?
The canonical SMILES for N'-(cyanomethyl)-N-(3-methylbut-2-enyl)oxamide is CC(C)=CCNC(=O)C(=O)NCC#N.
What is the InChIKey of N'-(cyanomethyl)-N-(3-methylbut-2-enyl)oxamide?
The InChIKey is ISRUSQROOWTMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-7(2)3-5-11-8(13)9(14)12-6-4-10/h3H,5-6H2,1-2H3,(H,11,13)(H,12,14).
What are the key properties of N'-(cyanomethyl)-N-(3-methylbut-2-enyl)oxamide?
N'-(cyanomethyl)-N-(3-methylbut-2-enyl)oxamide has a molecular weight of 195.22 g/mol, XLogP of -0.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(cyanomethyl)-N-(3-methylbut-2-enyl)oxamide is sourced from PubChem (CID 106188852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).