3-methyliminopropanoic acid

C4H7NO2 — CID 18322632

IUPAC3-methyliminopropanoic acid
SMILESC/N=C/CC(=O)O
InChIInChI=1S/C4H7NO2/c1-5-3-2-4(6)7/h3H,2H2,1H3,(H,6,7)/b5-3+
InChIKeyONCUTILGNZVSTP-HWKANZROSA-N
MW101.10 g/mol
LogP0.16
Rot. Bonds2

About 3-methyliminopropanoic acid

3-methyliminopropanoic acid (PubChem CID 18322632) has the molecular formula C4H7NO2 and a molecular weight of 101.10 g/mol. Its IUPAC name is 3-methyliminopropanoic acid.

Molecular Properties

Compound Name3-methyliminopropanoic acid
PubChem CID18322632
Molecular FormulaC4H7NO2
Molecular Weight101.10 g/mol
Exact Mass101.05
IUPAC Name3-methyliminopropanoic acid
SMILESC/N=C/CC(=O)O
InChIInChI=1S/C4H7NO2/c1-5-3-2-4(6)7/h3H,2H2,1H3,(H,6,7)/b5-3+
InChIKeyONCUTILGNZVSTP-HWKANZROSA-N
XLogP0.16
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.10
LogP ≤ 50.16
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 3-methyliminopropanoic acid?
The IUPAC name of 3-methyliminopropanoic acid (CID 18322632) is 3-methyliminopropanoic acid.
What is the SMILES notation for 3-methyliminopropanoic acid?
The canonical SMILES for 3-methyliminopropanoic acid is C/N=C/CC(=O)O.
What is the InChIKey of 3-methyliminopropanoic acid?
The InChIKey is ONCUTILGNZVSTP-HWKANZROSA-N. The full InChI is InChI=1S/C4H7NO2/c1-5-3-2-4(6)7/h3H,2H2,1H3,(H,6,7)/b5-3+.
What are the key properties of 3-methyliminopropanoic acid?
3-methyliminopropanoic acid has a molecular weight of 101.10 g/mol, XLogP of 0.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyliminopropanoic acid is sourced from PubChem (CID 18322632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).