(2E)-2-(hydroxymethylidene)-3-iminobutanal

C5H7NO2 — CID 142620504

IUPAC(2E)-2-(hydroxymethylidene)-3-iminobutanal
SMILES[H]/N=C(C)/C(C=O)=C\O
InChIInChI=1S/C5H7NO2/c1-4(6)5(2-7)3-8/h2-3,6-7H,1H3/b5-2-,6-4+
InChIKeyDSGAPIXDSWLJMZ-HKEQSYRLSA-N
MW113.12 g/mol
LogP0.67
Rot. Bonds2

About (2E)-2-(hydroxymethylidene)-3-iminobutanal

(2E)-2-(hydroxymethylidene)-3-iminobutanal (PubChem CID 142620504) has the molecular formula C5H7NO2 and a molecular weight of 113.12 g/mol. Its IUPAC name is (2E)-2-(hydroxymethylidene)-3-iminobutanal.

Molecular Properties

Compound Name(2E)-2-(hydroxymethylidene)-3-iminobutanal
PubChem CID142620504
Molecular FormulaC5H7NO2
Molecular Weight113.12 g/mol
Exact Mass113.05
IUPAC Name(2E)-2-(hydroxymethylidene)-3-iminobutanal
SMILES[H]/N=C(C)/C(C=O)=C\O
InChIInChI=1S/C5H7NO2/c1-4(6)5(2-7)3-8/h2-3,6-7H,1H3/b5-2-,6-4+
InChIKeyDSGAPIXDSWLJMZ-HKEQSYRLSA-N
XLogP0.67
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.12
LogP ≤ 50.67
H-Bond Donors ≤ 52
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 (2E)-2-(hydroxymethylidene)-3-iminobutanal?
The IUPAC name of (2E)-2-(hydroxymethylidene)-3-iminobutanal (CID 142620504) is (2E)-2-(hydroxymethylidene)-3-iminobutanal.
What is the SMILES notation for (2E)-2-(hydroxymethylidene)-3-iminobutanal?
The canonical SMILES for (2E)-2-(hydroxymethylidene)-3-iminobutanal is [H]/N=C(C)/C(C=O)=C\O.
What is the InChIKey of (2E)-2-(hydroxymethylidene)-3-iminobutanal?
The InChIKey is DSGAPIXDSWLJMZ-HKEQSYRLSA-N. The full InChI is InChI=1S/C5H7NO2/c1-4(6)5(2-7)3-8/h2-3,6-7H,1H3/b5-2-,6-4+.
What are the key properties of (2E)-2-(hydroxymethylidene)-3-iminobutanal?
(2E)-2-(hydroxymethylidene)-3-iminobutanal has a molecular weight of 113.12 g/mol, XLogP of 0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(hydroxymethylidene)-3-iminobutanal is sourced from PubChem (CID 142620504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).