2,3-diiminobutanamide

C4H7N3O — CID 55289896

IUPAC2,3-diiminobutanamide
SMILES[H]/N=C(C)/C(=N\[H])C(N)=O
InChIInChI=1S/C4H7N3O/c1-2(5)3(6)4(7)8/h5-6H,1H3,(H2,7,8)/b5-2+,6-3+
InChIKeyNTQJFJPBXPVGNI-BUSIMMOISA-N
MW113.12 g/mol
LogP-0.47
Rot. Bonds2

About 2,3-diiminobutanamide

2,3-diiminobutanamide (PubChem CID 55289896) has the molecular formula C4H7N3O and a molecular weight of 113.12 g/mol. Its IUPAC name is 2,3-diiminobutanamide.

Molecular Properties

Compound Name2,3-diiminobutanamide
PubChem CID55289896
Molecular FormulaC4H7N3O
Molecular Weight113.12 g/mol
Exact Mass113.06
IUPAC Name2,3-diiminobutanamide
SMILES[H]/N=C(C)/C(=N\[H])C(N)=O
InChIInChI=1S/C4H7N3O/c1-2(5)3(6)4(7)8/h5-6H,1H3,(H2,7,8)/b5-2+,6-3+
InChIKeyNTQJFJPBXPVGNI-BUSIMMOISA-N
XLogP-0.47
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.12
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2,3-diiminobutanamide 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 2,3-diiminobutanamide?
The IUPAC name of 2,3-diiminobutanamide (CID 55289896) is 2,3-diiminobutanamide.
What is the SMILES notation for 2,3-diiminobutanamide?
The canonical SMILES for 2,3-diiminobutanamide is [H]/N=C(C)/C(=N\[H])C(N)=O.
What is the InChIKey of 2,3-diiminobutanamide?
The InChIKey is NTQJFJPBXPVGNI-BUSIMMOISA-N. The full InChI is InChI=1S/C4H7N3O/c1-2(5)3(6)4(7)8/h5-6H,1H3,(H2,7,8)/b5-2+,6-3+.
What are the key properties of 2,3-diiminobutanamide?
2,3-diiminobutanamide has a molecular weight of 113.12 g/mol, XLogP of -0.47, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diiminobutanamide is sourced from PubChem (CID 55289896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).