[N-[(E)-1-ethoxy-2-(methylamino)ethenyl]-C-methylcarbonimidoyl]boronic acid

C7H15BN2O3 — CID 174044398

IUPAC[N-[(E)-1-ethoxy-2-(methylamino)ethenyl]-C-methylcarbonimidoyl]boronic acid
SMILESCCO/C(=C/NC)N=C(C)B(O)O
InChIInChI=1S/C7H15BN2O3/c1-4-13-7(5-9-3)10-6(2)8(11)12/h5,9,11-12H,4H2,1-3H3/b7-5+,10-6?
InChIKeyVYMIEMGBAQCDOE-KVCFBSHDSA-N
MW186.02 g/mol
LogP-0.49
Rot. Bonds5

About [N-[(E)-1-ethoxy-2-(methylamino)ethenyl]-C-methylcarbonimidoyl]boronic acid

[N-[(E)-1-ethoxy-2-(methylamino)ethenyl]-C-methylcarbonimidoyl]boronic acid (PubChem CID 174044398) has the molecular formula C7H15BN2O3 and a molecular weight of 186.02 g/mol. Its IUPAC name is [N-[(E)-1-ethoxy-2-(methylamino)ethenyl]-C-methylcarbonimidoyl]boronic acid.

Molecular Properties

Compound Name[N-[(E)-1-ethoxy-2-(methylamino)ethenyl]-C-methylcarbonimidoyl]boronic acid
PubChem CID174044398
Molecular FormulaC7H15BN2O3
Molecular Weight186.02 g/mol
Exact Mass186.12
IUPAC Name[N-[(E)-1-ethoxy-2-(methylamino)ethenyl]-C-methylcarbonimidoyl]boronic acid
SMILESCCO/C(=C/NC)N=C(C)B(O)O
InChIInChI=1S/C7H15BN2O3/c1-4-13-7(5-9-3)10-6(2)8(11)12/h5,9,11-12H,4H2,1-3H3/b7-5+,10-6?
InChIKeyVYMIEMGBAQCDOE-KVCFBSHDSA-N
XLogP-0.49
TPSA74.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.02
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 [N-[(E)-1-ethoxy-2-(methylamino)ethenyl]-C-methylcarbonimidoyl]boronic acid?
The IUPAC name of [N-[(E)-1-ethoxy-2-(methylamino)ethenyl]-C-methylcarbonimidoyl]boronic acid (CID 174044398) is [N-[(E)-1-ethoxy-2-(methylamino)ethenyl]-C-methylcarbonimidoyl]boronic acid.
What is the SMILES notation for [N-[(E)-1-ethoxy-2-(methylamino)ethenyl]-C-methylcarbonimidoyl]boronic acid?
The canonical SMILES for [N-[(E)-1-ethoxy-2-(methylamino)ethenyl]-C-methylcarbonimidoyl]boronic acid is CCO/C(=C/NC)N=C(C)B(O)O.
What is the InChIKey of [N-[(E)-1-ethoxy-2-(methylamino)ethenyl]-C-methylcarbonimidoyl]boronic acid?
The InChIKey is VYMIEMGBAQCDOE-KVCFBSHDSA-N. The full InChI is InChI=1S/C7H15BN2O3/c1-4-13-7(5-9-3)10-6(2)8(11)12/h5,9,11-12H,4H2,1-3H3/b7-5+,10-6?.
What are the key properties of [N-[(E)-1-ethoxy-2-(methylamino)ethenyl]-C-methylcarbonimidoyl]boronic acid?
[N-[(E)-1-ethoxy-2-(methylamino)ethenyl]-C-methylcarbonimidoyl]boronic acid has a molecular weight of 186.02 g/mol, XLogP of -0.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [N-[(E)-1-ethoxy-2-(methylamino)ethenyl]-C-methylcarbonimidoyl]boronic acid is sourced from PubChem (CID 174044398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).