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

C4H9BN2O2 — CID 88939480

IUPAC[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]boronic acid
SMILESC/N=C/C(=C\N)B(O)O
InChIInChI=1S/C4H9BN2O2/c1-7-3-4(2-6)5(8)9/h2-3,8-9H,6H2,1H3/b4-2+,7-3+
InChIKeyMJNWDCBJZBQRNF-JKEDICHKSA-N
MW127.94 g/mol
LogP-1.46
Rot. Bonds2

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

[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]boronic acid (PubChem CID 88939480) has the molecular formula C4H9BN2O2 and a molecular weight of 127.94 g/mol. Its IUPAC name is [(Z)-1-amino-3-methyliminoprop-1-en-2-yl]boronic acid.

Molecular Properties

Compound Name[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]boronic acid
PubChem CID88939480
Molecular FormulaC4H9BN2O2
Molecular Weight127.94 g/mol
Exact Mass128.08
IUPAC Name[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]boronic acid
SMILESC/N=C/C(=C\N)B(O)O
InChIInChI=1S/C4H9BN2O2/c1-7-3-4(2-6)5(8)9/h2-3,8-9H,6H2,1H3/b4-2+,7-3+
InChIKeyMJNWDCBJZBQRNF-JKEDICHKSA-N
XLogP-1.46
TPSA78.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.94
LogP ≤ 5-1.46
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-methyliminoprop-1-en-2-yl]boronic acid?
The IUPAC name of [(Z)-1-amino-3-methyliminoprop-1-en-2-yl]boronic acid (CID 88939480) is [(Z)-1-amino-3-methyliminoprop-1-en-2-yl]boronic acid.
What is the SMILES notation for [(Z)-1-amino-3-methyliminoprop-1-en-2-yl]boronic acid?
The canonical SMILES for [(Z)-1-amino-3-methyliminoprop-1-en-2-yl]boronic acid is C/N=C/C(=C\N)B(O)O.
What is the InChIKey of [(Z)-1-amino-3-methyliminoprop-1-en-2-yl]boronic acid?
The InChIKey is MJNWDCBJZBQRNF-JKEDICHKSA-N. The full InChI is InChI=1S/C4H9BN2O2/c1-7-3-4(2-6)5(8)9/h2-3,8-9H,6H2,1H3/b4-2+,7-3+.
What are the key properties of [(Z)-1-amino-3-methyliminoprop-1-en-2-yl]boronic acid?
[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]boronic acid has a molecular weight of 127.94 g/mol, XLogP of -1.46, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-amino-3-methyliminoprop-1-en-2-yl]boronic acid is sourced from PubChem (CID 88939480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).