3-formyliminopropanoic acid

C4H5NO3 — CID 57222623

IUPAC3-formyliminopropanoic acid
SMILESO=C/N=C/CC(=O)O
InChIInChI=1S/C4H5NO3/c6-3-5-2-1-4(7)8/h2-3H,1H2,(H,7,8)/b5-2+
InChIKeyBSYLWCWTKNATAL-GORDUTHDSA-N
MW115.09 g/mol
LogP-0.31
Rot. Bonds3

About 3-formyliminopropanoic acid

3-formyliminopropanoic acid (PubChem CID 57222623) has the molecular formula C4H5NO3 and a molecular weight of 115.09 g/mol. Its IUPAC name is 3-formyliminopropanoic acid.

Molecular Properties

Compound Name3-formyliminopropanoic acid
PubChem CID57222623
Molecular FormulaC4H5NO3
Molecular Weight115.09 g/mol
Exact Mass115.03
IUPAC Name3-formyliminopropanoic acid
SMILESO=C/N=C/CC(=O)O
InChIInChI=1S/C4H5NO3/c6-3-5-2-1-4(7)8/h2-3H,1H2,(H,7,8)/b5-2+
InChIKeyBSYLWCWTKNATAL-GORDUTHDSA-N
XLogP-0.31
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.09
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxyiminopropanoic acid
CID 71373854
3-oxopropanoic acid;hydrochloride
CID 172858364
3-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 175843961
N-[(carbamoylamino)methylidene]formamide
CID 91528299
pent-2-enedioic acid
CID 87399612
3-sulfinylpropanoic acid
CID 54217259
(E)-4-sulfanylbut-3-enoic acid
CID 87827662
4,5-dimethylocta-3,5-dienedioic acid
CID 57299437
5-formyl-7-hydroxyhepta-3,6-dienoic acid
CID 173308582
(Z)-4-formamidobut-3-enoic acid
CID 15944664
sodium;hydride;3-nonyliminopropanoic acid;propanoic acid
CID 174050378
N-(2-formyliminoethylidene)formamide
CID 88538309

Frequently Asked Questions

What is the IUPAC name of 3-formyliminopropanoic acid?
The IUPAC name of 3-formyliminopropanoic acid (CID 57222623) is 3-formyliminopropanoic acid.
What is the SMILES notation for 3-formyliminopropanoic acid?
The canonical SMILES for 3-formyliminopropanoic acid is O=C/N=C/CC(=O)O.
What is the InChIKey of 3-formyliminopropanoic acid?
The InChIKey is BSYLWCWTKNATAL-GORDUTHDSA-N. The full InChI is InChI=1S/C4H5NO3/c6-3-5-2-1-4(7)8/h2-3H,1H2,(H,7,8)/b5-2+.
What are the key properties of 3-formyliminopropanoic acid?
3-formyliminopropanoic acid has a molecular weight of 115.09 g/mol, XLogP of -0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyliminopropanoic acid is sourced from PubChem (CID 57222623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).