acetaldehyde;cyanoboronic acid

C3H6BNO3 — CID 87638101

IUPACacetaldehyde;cyanoboronic acid
SMILESCC=O.N#CB(O)O
InChIInChI=1S/C2H4O.CH2BNO2/c1-2-3;3-1-2(4)5/h2H,1H3;4-5H
InChIKeyHCWYSDUILXQKFJ-UHFFFAOYSA-N
MW114.90 g/mol
LogP-1.27
Rot. Bonds

About acetaldehyde;cyanoboronic acid

acetaldehyde;cyanoboronic acid (PubChem CID 87638101) has the molecular formula C3H6BNO3 and a molecular weight of 114.90 g/mol. Its IUPAC name is acetaldehyde;cyanoboronic acid.

Molecular Properties

Compound Nameacetaldehyde;cyanoboronic acid
PubChem CID87638101
Molecular FormulaC3H6BNO3
Molecular Weight114.90 g/mol
Exact Mass115.04
IUPAC Nameacetaldehyde;cyanoboronic acid
SMILESCC=O.N#CB(O)O
InChIInChI=1S/C2H4O.CH2BNO2/c1-2-3;3-1-2(4)5/h2H,1H3;4-5H
InChIKeyHCWYSDUILXQKFJ-UHFFFAOYSA-N
XLogP-1.27
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.90
LogP ≤ 5-1.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;cyanoboronic acid?
The IUPAC name of acetaldehyde;cyanoboronic acid (CID 87638101) is acetaldehyde;cyanoboronic acid.
What is the SMILES notation for acetaldehyde;cyanoboronic acid?
The canonical SMILES for acetaldehyde;cyanoboronic acid is CC=O.N#CB(O)O.
What is the InChIKey of acetaldehyde;cyanoboronic acid?
The InChIKey is HCWYSDUILXQKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4O.CH2BNO2/c1-2-3;3-1-2(4)5/h2H,1H3;4-5H.
What are the key properties of acetaldehyde;cyanoboronic acid?
acetaldehyde;cyanoboronic acid has a molecular weight of 114.90 g/mol, XLogP of -1.27, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;cyanoboronic acid is sourced from PubChem (CID 87638101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).