[(2-ethoxynaphthalene-1-carbonyl)amino]methylboronic acid

C14H16BNO4 — CID 5288987

IUPAC[(2-ethoxynaphthalene-1-carbonyl)amino]methylboronic acid
SMILESCCOc1ccc2ccccc2c1C(=O)NCB(O)O
InChIInChI=1S/C14H16BNO4/c1-2-20-12-8-7-10-5-3-4-6-11(10)13(12)14(17)16-9-15(18)19/h3-8,18-19H,2,9H2,1H3,(H,16,17)
InChIKeyVGXJNGVFESCMME-UHFFFAOYSA-N
MW273.10 g/mol
LogP0.98
Rot. Bonds5

About [(2-ethoxynaphthalene-1-carbonyl)amino]methylboronic acid

[(2-ethoxynaphthalene-1-carbonyl)amino]methylboronic acid (PubChem CID 5288987) has the molecular formula C14H16BNO4 and a molecular weight of 273.10 g/mol. Its IUPAC name is [(2-ethoxynaphthalene-1-carbonyl)amino]methylboronic acid.

Molecular Properties

Compound Name[(2-ethoxynaphthalene-1-carbonyl)amino]methylboronic acid
PubChem CID5288987
Molecular FormulaC14H16BNO4
Molecular Weight273.10 g/mol
Exact Mass273.12
IUPAC Name[(2-ethoxynaphthalene-1-carbonyl)amino]methylboronic acid
SMILESCCOc1ccc2ccccc2c1C(=O)NCB(O)O
InChIInChI=1S/C14H16BNO4/c1-2-20-12-8-7-10-5-3-4-6-11(10)13(12)14(17)16-9-15(18)19/h3-8,18-19H,2,9H2,1H3,(H,16,17)
InChIKeyVGXJNGVFESCMME-UHFFFAOYSA-N
XLogP0.98
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.10
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2-ethoxynaphthalene-1-carbonyl)amino]methylboronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2-ethoxynaphthalene-1-carbonyl)amino]methylboronic acid?
The IUPAC name of [(2-ethoxynaphthalene-1-carbonyl)amino]methylboronic acid (CID 5288987) is [(2-ethoxynaphthalene-1-carbonyl)amino]methylboronic acid.
What is the SMILES notation for [(2-ethoxynaphthalene-1-carbonyl)amino]methylboronic acid?
The canonical SMILES for [(2-ethoxynaphthalene-1-carbonyl)amino]methylboronic acid is CCOc1ccc2ccccc2c1C(=O)NCB(O)O.
What is the InChIKey of [(2-ethoxynaphthalene-1-carbonyl)amino]methylboronic acid?
The InChIKey is VGXJNGVFESCMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BNO4/c1-2-20-12-8-7-10-5-3-4-6-11(10)13(12)14(17)16-9-15(18)19/h3-8,18-19H,2,9H2,1H3,(H,16,17).
What are the key properties of [(2-ethoxynaphthalene-1-carbonyl)amino]methylboronic acid?
[(2-ethoxynaphthalene-1-carbonyl)amino]methylboronic acid has a molecular weight of 273.10 g/mol, XLogP of 0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-ethoxynaphthalene-1-carbonyl)amino]methylboronic acid is sourced from PubChem (CID 5288987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).