3-hydroxy-2-(methyliminomethyl)prop-2-enal

C5H7NO2 — CID 137181184

IUPAC3-hydroxy-2-(methyliminomethyl)prop-2-enal
SMILESC/N=C/C(C=O)=CO
InChIInChI=1S/C5H7NO2/c1-6-2-5(3-7)4-8/h2-4,7H,1H3/b5-3?,6-2+
InChIKeyPWMZEZCLLZYWGS-QJXKQOFISA-N
MW113.12 g/mol
LogP0.33
Rot. Bonds2

About 3-hydroxy-2-(methyliminomethyl)prop-2-enal

3-hydroxy-2-(methyliminomethyl)prop-2-enal (PubChem CID 137181184) has the molecular formula C5H7NO2 and a molecular weight of 113.12 g/mol. Its IUPAC name is 3-hydroxy-2-(methyliminomethyl)prop-2-enal.

Molecular Properties

Compound Name3-hydroxy-2-(methyliminomethyl)prop-2-enal
PubChem CID137181184
Molecular FormulaC5H7NO2
Molecular Weight113.12 g/mol
Exact Mass113.05
IUPAC Name3-hydroxy-2-(methyliminomethyl)prop-2-enal
SMILESC/N=C/C(C=O)=CO
InChIInChI=1S/C5H7NO2/c1-6-2-5(3-7)4-8/h2-4,7H,1H3/b5-3?,6-2+
InChIKeyPWMZEZCLLZYWGS-QJXKQOFISA-N
XLogP0.33
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.12
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(methyliminomethyl)prop-2-enal?
The IUPAC name of 3-hydroxy-2-(methyliminomethyl)prop-2-enal (CID 137181184) is 3-hydroxy-2-(methyliminomethyl)prop-2-enal.
What is the SMILES notation for 3-hydroxy-2-(methyliminomethyl)prop-2-enal?
The canonical SMILES for 3-hydroxy-2-(methyliminomethyl)prop-2-enal is C/N=C/C(C=O)=CO.
What is the InChIKey of 3-hydroxy-2-(methyliminomethyl)prop-2-enal?
The InChIKey is PWMZEZCLLZYWGS-QJXKQOFISA-N. The full InChI is InChI=1S/C5H7NO2/c1-6-2-5(3-7)4-8/h2-4,7H,1H3/b5-3?,6-2+.
What are the key properties of 3-hydroxy-2-(methyliminomethyl)prop-2-enal?
3-hydroxy-2-(methyliminomethyl)prop-2-enal has a molecular weight of 113.12 g/mol, XLogP of 0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(methyliminomethyl)prop-2-enal is sourced from PubChem (CID 137181184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).