3-imino-2-methylidenebutanoic acid

C5H7NO2 — CID 57189176

IUPAC3-imino-2-methylidenebutanoic acid
SMILES[H]/N=C(\C)C(=C)C(=O)O
InChIInChI=1S/C5H7NO2/c1-3(4(2)6)5(7)8/h6H,1H2,2H3,(H,7,8)/b6-4+
InChIKeyGPHJOTIHEFYWJY-GQCTYLIASA-N
MW113.12 g/mol
LogP0.67
Rot. Bonds2

About 3-imino-2-methylidenebutanoic acid

3-imino-2-methylidenebutanoic acid (PubChem CID 57189176) has the molecular formula C5H7NO2 and a molecular weight of 113.12 g/mol. Its IUPAC name is 3-imino-2-methylidenebutanoic acid.

Molecular Properties

Compound Name3-imino-2-methylidenebutanoic acid
PubChem CID57189176
Molecular FormulaC5H7NO2
Molecular Weight113.12 g/mol
Exact Mass113.05
IUPAC Name3-imino-2-methylidenebutanoic acid
SMILES[H]/N=C(\C)C(=C)C(=O)O
InChIInChI=1S/C5H7NO2/c1-3(4(2)6)5(7)8/h6H,1H2,2H3,(H,7,8)/b6-4+
InChIKeyGPHJOTIHEFYWJY-GQCTYLIASA-N
XLogP0.67
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.12
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-imino-2-methylidenebutanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

4,4,4-Trifluoro-3-imino-2-methylidenebutanoic acid
CID 155280897
2-Ethanimidoylbut-2-enoic acid
CID 90954932
(Z)-2-ethanimidoylbut-2-enoic acid
CID 123311255
3-Imino-4-methoxy-2-methylidenebutanoic acid
CID 155281038
3-Imino-2-methylidenepentanoic acid
CID 166091575
(E)-2-ethanimidoylbut-2-enoic acid
CID 145178643

Frequently Asked Questions

What is the IUPAC name of 3-imino-2-methylidenebutanoic acid?
The IUPAC name of 3-imino-2-methylidenebutanoic acid (CID 57189176) is 3-imino-2-methylidenebutanoic acid.
What is the SMILES notation for 3-imino-2-methylidenebutanoic acid?
The canonical SMILES for 3-imino-2-methylidenebutanoic acid is [H]/N=C(\C)C(=C)C(=O)O.
What is the InChIKey of 3-imino-2-methylidenebutanoic acid?
The InChIKey is GPHJOTIHEFYWJY-GQCTYLIASA-N. The full InChI is InChI=1S/C5H7NO2/c1-3(4(2)6)5(7)8/h6H,1H2,2H3,(H,7,8)/b6-4+.
What are the key properties of 3-imino-2-methylidenebutanoic acid?
3-imino-2-methylidenebutanoic acid has a molecular weight of 113.12 g/mol, XLogP of 0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-2-methylidenebutanoic acid is sourced from PubChem (CID 57189176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).