(3-acetamido-1,2-benzoxazol-6-yl)boronic acid

C9H9BN2O4 — CID 59410615

IUPAC(3-acetamido-1,2-benzoxazol-6-yl)boronic acid
SMILESCC(=O)Nc1noc2cc(B(O)O)ccc12
InChIInChI=1S/C9H9BN2O4/c1-5(13)11-9-7-3-2-6(10(14)15)4-8(7)16-12-9/h2-4,14-15H,1H3,(H,11,12,13)
InChIKeyVRZCIVANSINLBC-UHFFFAOYSA-N
MW219.99 g/mol
LogP-0.53
Rot. Bonds2

About (3-acetamido-1,2-benzoxazol-6-yl)boronic acid

(3-acetamido-1,2-benzoxazol-6-yl)boronic acid (PubChem CID 59410615) has the molecular formula C9H9BN2O4 and a molecular weight of 219.99 g/mol. Its IUPAC name is (3-acetamido-1,2-benzoxazol-6-yl)boronic acid.

Molecular Properties

Compound Name(3-acetamido-1,2-benzoxazol-6-yl)boronic acid
PubChem CID59410615
Molecular FormulaC9H9BN2O4
Molecular Weight219.99 g/mol
Exact Mass220.07
IUPAC Name(3-acetamido-1,2-benzoxazol-6-yl)boronic acid
SMILESCC(=O)Nc1noc2cc(B(O)O)ccc12
InChIInChI=1S/C9H9BN2O4/c1-5(13)11-9-7-3-2-6(10(14)15)4-8(7)16-12-9/h2-4,14-15H,1H3,(H,11,12,13)
InChIKeyVRZCIVANSINLBC-UHFFFAOYSA-N
XLogP-0.53
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.99
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-acetamido-1,3-benzoxazol-5-yl)boronic acid;(3-acetamido-1,2-benzoxazol-5-yl)boronic acid;(3-acetamido-1,2-benzoxazol-6-yl)boronic acid;(2-amino-1,3-benzoxazol-5-yl)boronic acid;[3-(cyclopropylamino)-1,2-benzoxazol-5-yl]boronic acid;[3-(methylamino)-1,2-benzoxazol-5-yl]boronic acid
CID 157179361
(3-methyl-1,2-benzoxazol-5-yl)boronic acid
CID 90733121
(3-chloro-1,2-benzoxazol-5-yl)boronic acid
CID 167714834
N-(6-bromo-1,2-benzoxazol-3-yl)-3-methylbutanamide
CID 11988535
N-[3-(chloromethyl)-1,2-benzoxazol-6-yl]acetamide
CID 119084323
tert-butyl N-(6-nitro-1,2-benzoxazol-3-yl)carbamate
CID 155691162
N-[3-(2-methylpropanoyl)-1,2-benzoxazol-6-yl]acetamide
CID 118673611
2-[(6-methyl-1,2-benzoxazol-3-yl)amino]propanoic acid
CID 83837545
N-(4-acetamido-1,2,5-oxadiazol-3-yl)acetamide
CID 654039
6-bromo-N-methyl-1,2-benzoxazol-3-amine
CID 84690903
tert-butyl N-(5-chloro-1,2-benzoxazol-3-yl)carbamate
CID 102538020
ethyl N-(6-phenylmethoxy-1,2-benzoxazol-3-yl)carbamate
CID 15338609

Frequently Asked Questions

What is the IUPAC name of (3-acetamido-1,2-benzoxazol-6-yl)boronic acid?
The IUPAC name of (3-acetamido-1,2-benzoxazol-6-yl)boronic acid (CID 59410615) is (3-acetamido-1,2-benzoxazol-6-yl)boronic acid.
What is the SMILES notation for (3-acetamido-1,2-benzoxazol-6-yl)boronic acid?
The canonical SMILES for (3-acetamido-1,2-benzoxazol-6-yl)boronic acid is CC(=O)Nc1noc2cc(B(O)O)ccc12.
What is the InChIKey of (3-acetamido-1,2-benzoxazol-6-yl)boronic acid?
The InChIKey is VRZCIVANSINLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BN2O4/c1-5(13)11-9-7-3-2-6(10(14)15)4-8(7)16-12-9/h2-4,14-15H,1H3,(H,11,12,13).
What are the key properties of (3-acetamido-1,2-benzoxazol-6-yl)boronic acid?
(3-acetamido-1,2-benzoxazol-6-yl)boronic acid has a molecular weight of 219.99 g/mol, XLogP of -0.53, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetamido-1,2-benzoxazol-6-yl)boronic acid is sourced from PubChem (CID 59410615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).