3-iminopropanoic acid

C3H5NO2 — CID 20975750

IUPAC3-iminopropanoic acid
SMILES[H]/N=C/CC(=O)O
InChIInChI=1S/C3H5NO2/c4-2-1-3(5)6/h2,4H,1H2,(H,5,6)/b4-2+
InChIKeyDKCKIRCQAIATMI-DUXPYHPUSA-N
MW87.08 g/mol
LogP0.11
Rot. Bonds2

About 3-iminopropanoic acid

3-iminopropanoic acid (PubChem CID 20975750) has the molecular formula C3H5NO2 and a molecular weight of 87.08 g/mol. Its IUPAC name is 3-iminopropanoic acid.

Molecular Properties

Compound Name3-iminopropanoic acid
PubChem CID20975750
Molecular FormulaC3H5NO2
Molecular Weight87.08 g/mol
Exact Mass87.03
IUPAC Name3-iminopropanoic acid
SMILES[H]/N=C/CC(=O)O
InChIInChI=1S/C3H5NO2/c4-2-1-3(5)6/h2,4H,1H2,(H,5,6)/b4-2+
InChIKeyDKCKIRCQAIATMI-DUXPYHPUSA-N
XLogP0.11
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50087.08
LogP ≤ 50.11
H-Bond Donors ≤ 52
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-iminopropanoic acid?
The IUPAC name of 3-iminopropanoic acid (CID 20975750) is 3-iminopropanoic acid.
What is the SMILES notation for 3-iminopropanoic acid?
The canonical SMILES for 3-iminopropanoic acid is [H]/N=C/CC(=O)O.
What is the InChIKey of 3-iminopropanoic acid?
The InChIKey is DKCKIRCQAIATMI-DUXPYHPUSA-N. The full InChI is InChI=1S/C3H5NO2/c4-2-1-3(5)6/h2,4H,1H2,(H,5,6)/b4-2+.
What are the key properties of 3-iminopropanoic acid?
3-iminopropanoic acid has a molecular weight of 87.08 g/mol, XLogP of 0.11, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iminopropanoic acid is sourced from PubChem (CID 20975750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).