2-iminobutanoic acid

C4H7NO2 — CID 18454345

IUPAC2-iminobutanoic acid
SMILES[H]/N=C(\CC)C(=O)O
InChIInChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h5H,2H2,1H3,(H,6,7)/b5-3+
InChIKeyWRBRCYPPGUCRHW-HWKANZROSA-N
MW101.10 g/mol
LogP0.50
Rot. Bonds2

About 2-iminobutanoic acid

2-iminobutanoic acid (PubChem CID 18454345) has the molecular formula C4H7NO2 and a molecular weight of 101.10 g/mol. Its IUPAC name is 2-iminobutanoic acid.

Molecular Properties

Compound Name2-iminobutanoic acid
PubChem CID18454345
Molecular FormulaC4H7NO2
Molecular Weight101.10 g/mol
Exact Mass101.05
IUPAC Name2-iminobutanoic acid
SMILES[H]/N=C(\CC)C(=O)O
InChIInChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h5H,2H2,1H3,(H,6,7)/b5-3+
InChIKeyWRBRCYPPGUCRHW-HWKANZROSA-N
XLogP0.50
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.10
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-iminobutanoic acid 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-iminobutanoic acid?
The IUPAC name of 2-iminobutanoic acid (CID 18454345) is 2-iminobutanoic acid.
What is the SMILES notation for 2-iminobutanoic acid?
The canonical SMILES for 2-iminobutanoic acid is [H]/N=C(\CC)C(=O)O.
What is the InChIKey of 2-iminobutanoic acid?
The InChIKey is WRBRCYPPGUCRHW-HWKANZROSA-N. The full InChI is InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h5H,2H2,1H3,(H,6,7)/b5-3+.
What are the key properties of 2-iminobutanoic acid?
2-iminobutanoic acid has a molecular weight of 101.10 g/mol, XLogP of 0.50, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iminobutanoic acid is sourced from PubChem (CID 18454345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).