4-methyliminobutanoic acid

C5H9NO2 — CID 149332068

IUPAC4-methyliminobutanoic acid
SMILESC/N=C/CCC(=O)O
InChIInChI=1S/C5H9NO2/c1-6-4-2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)/b6-4+
InChIKeyYCMWERBWRBLQQR-GQCTYLIASA-N
MW115.13 g/mol
LogP0.55
Rot. Bonds3

About 4-methyliminobutanoic acid

4-methyliminobutanoic acid (PubChem CID 149332068) has the molecular formula C5H9NO2 and a molecular weight of 115.13 g/mol. Its IUPAC name is 4-methyliminobutanoic acid.

Molecular Properties

Compound Name4-methyliminobutanoic acid
PubChem CID149332068
Molecular FormulaC5H9NO2
Molecular Weight115.13 g/mol
Exact Mass115.06
IUPAC Name4-methyliminobutanoic acid
SMILESC/N=C/CCC(=O)O
InChIInChI=1S/C5H9NO2/c1-6-4-2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)/b6-4+
InChIKeyYCMWERBWRBLQQR-GQCTYLIASA-N
XLogP0.55
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.13
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyliminobutanoic acid?
The IUPAC name of 4-methyliminobutanoic acid (CID 149332068) is 4-methyliminobutanoic acid.
What is the SMILES notation for 4-methyliminobutanoic acid?
The canonical SMILES for 4-methyliminobutanoic acid is C/N=C/CCC(=O)O.
What is the InChIKey of 4-methyliminobutanoic acid?
The InChIKey is YCMWERBWRBLQQR-GQCTYLIASA-N. The full InChI is InChI=1S/C5H9NO2/c1-6-4-2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)/b6-4+.
What are the key properties of 4-methyliminobutanoic acid?
4-methyliminobutanoic acid has a molecular weight of 115.13 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyliminobutanoic acid is sourced from PubChem (CID 149332068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).