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

C4H9BN2O2 — CID 149128862

IUPAC(1-amino-3-methyliminoprop-1-en-2-yl)boronic acid
SMILESC/N=C/C(=CN)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-WHZWGVERSA-N
MW127.94 g/mol
LogP-1.46
Rot. Bonds2

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

(1-amino-3-methyliminoprop-1-en-2-yl)boronic acid (PubChem CID 149128862) has the molecular formula C4H9BN2O2 and a molecular weight of 127.94 g/mol. Its IUPAC name is (1-amino-3-methyliminoprop-1-en-2-yl)boronic acid.

Molecular Properties

Compound Name(1-amino-3-methyliminoprop-1-en-2-yl)boronic acid
PubChem CID149128862
Molecular FormulaC4H9BN2O2
Molecular Weight127.94 g/mol
Exact Mass128.08
IUPAC Name(1-amino-3-methyliminoprop-1-en-2-yl)boronic acid
SMILESC/N=C/C(=CN)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-WHZWGVERSA-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 (1-amino-3-methyliminoprop-1-en-2-yl)boronic acid?
The IUPAC name of (1-amino-3-methyliminoprop-1-en-2-yl)boronic acid (CID 149128862) is (1-amino-3-methyliminoprop-1-en-2-yl)boronic acid.
What is the SMILES notation for (1-amino-3-methyliminoprop-1-en-2-yl)boronic acid?
The canonical SMILES for (1-amino-3-methyliminoprop-1-en-2-yl)boronic acid is C/N=C/C(=CN)B(O)O.
What is the InChIKey of (1-amino-3-methyliminoprop-1-en-2-yl)boronic acid?
The InChIKey is MJNWDCBJZBQRNF-WHZWGVERSA-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 (1-amino-3-methyliminoprop-1-en-2-yl)boronic acid?
(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 (1-amino-3-methyliminoprop-1-en-2-yl)boronic acid is sourced from PubChem (CID 149128862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).