[(2,6-dimethoxybenzoyl)amino]methylboronic acid

C10H14BNO5 — CID 54330214

IUPAC[(2,6-dimethoxybenzoyl)amino]methylboronic acid
SMILESCOc1cccc(OC)c1C(=O)NCB(O)O
InChIInChI=1S/C10H14BNO5/c1-16-7-4-3-5-8(17-2)9(7)10(13)12-6-11(14)15/h3-5,14-15H,6H2,1-2H3,(H,12,13)
InChIKeySXURQNHWSSEFLG-UHFFFAOYSA-N
MW239.04 g/mol
LogP-0.55
Rot. Bonds5

About [(2,6-dimethoxybenzoyl)amino]methylboronic acid

[(2,6-dimethoxybenzoyl)amino]methylboronic acid (PubChem CID 54330214) has the molecular formula C10H14BNO5 and a molecular weight of 239.04 g/mol. Its IUPAC name is [(2,6-dimethoxybenzoyl)amino]methylboronic acid.

Molecular Properties

Compound Name[(2,6-dimethoxybenzoyl)amino]methylboronic acid
PubChem CID54330214
Molecular FormulaC10H14BNO5
Molecular Weight239.04 g/mol
Exact Mass239.10
IUPAC Name[(2,6-dimethoxybenzoyl)amino]methylboronic acid
SMILESCOc1cccc(OC)c1C(=O)NCB(O)O
InChIInChI=1S/C10H14BNO5/c1-16-7-4-3-5-8(17-2)9(7)10(13)12-6-11(14)15/h3-5,14-15H,6H2,1-2H3,(H,12,13)
InChIKeySXURQNHWSSEFLG-UHFFFAOYSA-N
XLogP-0.55
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.04
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2,6-dimethoxybenzoyl)amino]methylboronic acid?
The IUPAC name of [(2,6-dimethoxybenzoyl)amino]methylboronic acid (CID 54330214) is [(2,6-dimethoxybenzoyl)amino]methylboronic acid.
What is the SMILES notation for [(2,6-dimethoxybenzoyl)amino]methylboronic acid?
The canonical SMILES for [(2,6-dimethoxybenzoyl)amino]methylboronic acid is COc1cccc(OC)c1C(=O)NCB(O)O.
What is the InChIKey of [(2,6-dimethoxybenzoyl)amino]methylboronic acid?
The InChIKey is SXURQNHWSSEFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BNO5/c1-16-7-4-3-5-8(17-2)9(7)10(13)12-6-11(14)15/h3-5,14-15H,6H2,1-2H3,(H,12,13).
What are the key properties of [(2,6-dimethoxybenzoyl)amino]methylboronic acid?
[(2,6-dimethoxybenzoyl)amino]methylboronic acid has a molecular weight of 239.04 g/mol, XLogP of -0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,6-dimethoxybenzoyl)amino]methylboronic acid is sourced from PubChem (CID 54330214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).