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

C3H7BN2O2 — CID 89044172

IUPAC[(Z)-1-amino-3-iminoprop-1-en-2-yl]boronic acid
SMILES[H]/N=C/C(=C\N)B(O)O
InChIInChI=1S/C3H7BN2O2/c5-1-3(2-6)4(7)8/h1-2,5,7-8H,6H2/b3-2+,5-1+
InChIKeyKHBDUHRYWVZPDY-KQRCDPSGSA-N
MW113.91 g/mol
LogP-1.51
Rot. Bonds2

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

[(Z)-1-amino-3-iminoprop-1-en-2-yl]boronic acid (PubChem CID 89044172) has the molecular formula C3H7BN2O2 and a molecular weight of 113.91 g/mol. Its IUPAC name is [(Z)-1-amino-3-iminoprop-1-en-2-yl]boronic acid.

Molecular Properties

Compound Name[(Z)-1-amino-3-iminoprop-1-en-2-yl]boronic acid
PubChem CID89044172
Molecular FormulaC3H7BN2O2
Molecular Weight113.91 g/mol
Exact Mass114.06
IUPAC Name[(Z)-1-amino-3-iminoprop-1-en-2-yl]boronic acid
SMILES[H]/N=C/C(=C\N)B(O)O
InChIInChI=1S/C3H7BN2O2/c5-1-3(2-6)4(7)8/h1-2,5,7-8H,6H2/b3-2+,5-1+
InChIKeyKHBDUHRYWVZPDY-KQRCDPSGSA-N
XLogP-1.51
TPSA90.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.91
LogP ≤ 5-1.51
H-Bond Donors ≤ 54
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-iminoprop-1-en-2-yl]boronic acid?
The IUPAC name of [(Z)-1-amino-3-iminoprop-1-en-2-yl]boronic acid (CID 89044172) is [(Z)-1-amino-3-iminoprop-1-en-2-yl]boronic acid.
What is the SMILES notation for [(Z)-1-amino-3-iminoprop-1-en-2-yl]boronic acid?
The canonical SMILES for [(Z)-1-amino-3-iminoprop-1-en-2-yl]boronic acid is [H]/N=C/C(=C\N)B(O)O.
What is the InChIKey of [(Z)-1-amino-3-iminoprop-1-en-2-yl]boronic acid?
The InChIKey is KHBDUHRYWVZPDY-KQRCDPSGSA-N. The full InChI is InChI=1S/C3H7BN2O2/c5-1-3(2-6)4(7)8/h1-2,5,7-8H,6H2/b3-2+,5-1+.
What are the key properties of [(Z)-1-amino-3-iminoprop-1-en-2-yl]boronic acid?
[(Z)-1-amino-3-iminoprop-1-en-2-yl]boronic acid has a molecular weight of 113.91 g/mol, XLogP of -1.51, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-amino-3-iminoprop-1-en-2-yl]boronic acid is sourced from PubChem (CID 89044172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).