[(Z)-1-amino-3-ethenyliminoprop-1-en-2-yl]boronic acid

C5H9BN2O2 — CID 147844046

IUPAC[(Z)-1-amino-3-ethenyliminoprop-1-en-2-yl]boronic acid
SMILESC=C/N=C/C(=C\N)B(O)O
InChIInChI=1S/C5H9BN2O2/c1-2-8-4-5(3-7)6(9)10/h2-4,9-10H,1,7H2/b5-3+,8-4+
InChIKeyHTNSIQQBGIOUIO-MSLMYCKWSA-N
MW139.95 g/mol
LogP-0.94
Rot. Bonds3

About [(Z)-1-amino-3-ethenyliminoprop-1-en-2-yl]boronic acid

[(Z)-1-amino-3-ethenyliminoprop-1-en-2-yl]boronic acid (PubChem CID 147844046) has the molecular formula C5H9BN2O2 and a molecular weight of 139.95 g/mol. Its IUPAC name is [(Z)-1-amino-3-ethenyliminoprop-1-en-2-yl]boronic acid.

Molecular Properties

Compound Name[(Z)-1-amino-3-ethenyliminoprop-1-en-2-yl]boronic acid
PubChem CID147844046
Molecular FormulaC5H9BN2O2
Molecular Weight139.95 g/mol
Exact Mass140.08
IUPAC Name[(Z)-1-amino-3-ethenyliminoprop-1-en-2-yl]boronic acid
SMILESC=C/N=C/C(=C\N)B(O)O
InChIInChI=1S/C5H9BN2O2/c1-2-8-4-5(3-7)6(9)10/h2-4,9-10H,1,7H2/b5-3+,8-4+
InChIKeyHTNSIQQBGIOUIO-MSLMYCKWSA-N
XLogP-0.94
TPSA78.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.95
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z)-1-amino-3-ethenyliminoprop-1-en-2-yl]boronic acid?
The IUPAC name of [(Z)-1-amino-3-ethenyliminoprop-1-en-2-yl]boronic acid (CID 147844046) is [(Z)-1-amino-3-ethenyliminoprop-1-en-2-yl]boronic acid.
What is the SMILES notation for [(Z)-1-amino-3-ethenyliminoprop-1-en-2-yl]boronic acid?
The canonical SMILES for [(Z)-1-amino-3-ethenyliminoprop-1-en-2-yl]boronic acid is C=C/N=C/C(=C\N)B(O)O.
What is the InChIKey of [(Z)-1-amino-3-ethenyliminoprop-1-en-2-yl]boronic acid?
The InChIKey is HTNSIQQBGIOUIO-MSLMYCKWSA-N. The full InChI is InChI=1S/C5H9BN2O2/c1-2-8-4-5(3-7)6(9)10/h2-4,9-10H,1,7H2/b5-3+,8-4+.
What are the key properties of [(Z)-1-amino-3-ethenyliminoprop-1-en-2-yl]boronic acid?
[(Z)-1-amino-3-ethenyliminoprop-1-en-2-yl]boronic acid has a molecular weight of 139.95 g/mol, XLogP of -0.94, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-amino-3-ethenyliminoprop-1-en-2-yl]boronic acid is sourced from PubChem (CID 147844046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).