2-amino-2-ethynylbutanediamide

C6H9N3O2 — CID 88775774

IUPAC2-amino-2-ethynylbutanediamide
SMILESC#CC(N)(CC(N)=O)C(N)=O
InChIInChI=1S/C6H9N3O2/c1-2-6(9,5(8)11)3-4(7)10/h1H,3,9H2,(H2,7,10)(H2,8,11)
InChIKeyHTUNVLCEENJLJH-UHFFFAOYSA-N
MW155.16 g/mol
LogP-2.32
Rot. Bonds3

About 2-amino-2-ethynylbutanediamide

2-amino-2-ethynylbutanediamide (PubChem CID 88775774) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is 2-amino-2-ethynylbutanediamide.

Molecular Properties

Compound Name2-amino-2-ethynylbutanediamide
PubChem CID88775774
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Name2-amino-2-ethynylbutanediamide
SMILESC#CC(N)(CC(N)=O)C(N)=O
InChIInChI=1S/C6H9N3O2/c1-2-6(9,5(8)11)3-4(7)10/h1H,3,9H2,(H2,7,10)(H2,8,11)
InChIKeyHTUNVLCEENJLJH-UHFFFAOYSA-N
XLogP-2.32
TPSA112.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 5-2.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-amino-2-ethynylbutanediamide 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 2-amino-2-ethynylbutanediamide?
The IUPAC name of 2-amino-2-ethynylbutanediamide (CID 88775774) is 2-amino-2-ethynylbutanediamide.
What is the SMILES notation for 2-amino-2-ethynylbutanediamide?
The canonical SMILES for 2-amino-2-ethynylbutanediamide is C#CC(N)(CC(N)=O)C(N)=O.
What is the InChIKey of 2-amino-2-ethynylbutanediamide?
The InChIKey is HTUNVLCEENJLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2/c1-2-6(9,5(8)11)3-4(7)10/h1H,3,9H2,(H2,7,10)(H2,8,11).
What are the key properties of 2-amino-2-ethynylbutanediamide?
2-amino-2-ethynylbutanediamide has a molecular weight of 155.16 g/mol, XLogP of -2.32, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-ethynylbutanediamide is sourced from PubChem (CID 88775774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).